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COMGENEX-ZINC06689532

 MMsINC code: MMs01184661
Type: Neutral
Formula: C19H25ClN4O2
SMILES:   Clc1ccccc1Cn1ccnc1CN(CC1OCCC1)C(=O)NCC
InChI:   InChI=1/C19H25ClN4O2/c1-2-21-19(25)24(13-16-7-5-11-26-16)14-18-22-9-10-23(18)12-15-6-3-4-8-17(15)20/h3-4,6,8-10,16H,2,5,7,11-14H2,1H3,(H,21,25)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.888 g/mol  logS: -3.12071  SlogP: 3.8281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126015  Sterimol/B1: 2.8348  Sterimol/B2: 3.66701  Sterimol/B3: 6.13719
  Sterimol/B4: 7.76894  Sterimol/L: 15.8368 
 
 Surface and Volume Properties
  Accessible surface: 640.535  Positive charged surface: 434.416  Negative charged surface: 206.119  Volume: 363.25
  Hydrophobic surface: 554.077  Hydrophilic surface: 86.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.