logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC04771856

 MMsINC code: MMs02402893
Type: Ionized
Formula: C32H50N4O2+2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NC(CCC[NH+](CC)CC)C)ccc2NC(CCC[NH+]
(CC)CC)C
InChI:   InChI=1/C32H48N4O2/c1-7-35(8-2)21-13-15-23(5)33-27-19-20-28(34-24(6)16-14-22-36(9-3)10-4)30-29(27)31(37)25-17-11-12-18-26(25)32(30)38/h11-12,17-20,23-24,33-34H,7-10,13-16,21-22H2,1-6H3/p+2/t23-,24-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=96.0876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.778 g/mol  logS: -5.99526  SlogP: 3.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115225  Sterimol/B1: 3.53688  Sterimol/B2: 6.19019  Sterimol/B3: 6.31877
  Sterimol/B4: 8.05698  Sterimol/L: 23.1151 
 
 Surface and Volume Properties
  Accessible surface: 923.724  Positive charged surface: 690.906  Negative charged surface: 232.818  Volume: 568.875
  Hydrophobic surface: 730.701  Hydrophilic surface: 193.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02402892
NCID-ZINC04771856