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


NIH-ZINC04039903

 MMsINC code: MMs02528537
Type: Ionized
Formula: C26H33N4O6+
SMILES:   O1CC[NH+](CC1)CCCN1C(C(C(=O)c2c(C)c([nH]c2C)C(OCC)=O)=C(O)C1
=O)c1cccnc1
InChI:   InChI=1/C26H32N4O6/c1-4-36-26(34)21-16(2)19(17(3)28-21)23(31)20-22(18-7-5-8-27-15-18)30(25(33)24(20)32)10-6-9-29-11-13-35-14-12-29/h5,7-8,15,22,28,32H,4,6,9-14H2,1-3H3/p+1/t22-/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)=76.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.572 g/mol  logS: -2.75015  SlogP: 1.18224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0736414  Sterimol/B1: 3.76899  Sterimol/B2: 4.01914  Sterimol/B3: 6.08878
  Sterimol/B4: 6.70971  Sterimol/L: 23.0692 
 
 Surface and Volume Properties
  Accessible surface: 804.02  Positive charged surface: 600.659  Negative charged surface: 203.361  Volume: 478.875
  Hydrophobic surface: 585.827  Hydrophilic surface: 218.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02528532
NIH-ZINC04039903