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


IFLAB-ZINC04272735

 MMsINC code: MMs02033195
Type: Ionized
Formula: C20H28N7O+
SMILES:   O1CC[NH+](CC1)CCNc1nc(Nc2ccc(cc2C)C)c2c(n1)n(nc2)C
InChI:   InChI=1/C20H27N7O/c1-14-4-5-17(15(2)12-14)23-18-16-13-22-26(3)19(16)25-20(24-18)21-6-7-27-8-10-28-11-9-27/h4-5,12-13H,6-11H2,1-3H3,(H2,21,23,24,25)/p+1

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)=69.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.492 g/mol  logS: -4.35812  SlogP: 1.40994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665631  Sterimol/B1: 2.40592  Sterimol/B2: 2.71419  Sterimol/B3: 4.13177
  Sterimol/B4: 12.4566  Sterimol/L: 15.7473 
 
 Surface and Volume Properties
  Accessible surface: 685.044  Positive charged surface: 546.952  Negative charged surface: 132.299  Volume: 385.625
  Hydrophobic surface: 572.21  Hydrophilic surface: 112.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02033194
IFLAB-ZINC04272735