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


CHEMBRIDGE-ZINC04321447

 MMsINC code: MMs00768345
Type: Ionized
Formula: C28H37N2O2+
SMILES:   O(CC(O)C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C28H36N2O2/c1-18(2)22-10-8-20(4)15-27(22)32-17-21(31)16-29-12-13-30-25-11-9-19(3)14-24(25)23-6-5-7-26(29)28(23)30/h8-11,14-15,18,21,26,31H,5-7,12-13,16-17H2,1-4H3/p+1/t21-,26-/m0/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)=84.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.616 g/mol  logS: -6.08595  SlogP: 4.45921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113349  Sterimol/B1: 3.59335  Sterimol/B2: 4.0545  Sterimol/B3: 6.34305
  Sterimol/B4: 6.67888  Sterimol/L: 20.825 
 
 Surface and Volume Properties
  Accessible surface: 757.488  Positive charged surface: 551.639  Negative charged surface: 200.273  Volume: 459.25
  Hydrophobic surface: 693.938  Hydrophilic surface: 63.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00768344
CHEMBRIDGE-ZINC04321447