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COMGENEX-ZINC06689168

 MMsINC code: MMs01184260
Type: Tautomer
Formula: C20H25ClN4O3
SMILES:   Clc1ccccc1C(=O)N(Cc1nccn1C)C1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C20H25ClN4O3/c1-3-28-20(27)24-11-8-15(9-12-24)25(14-18-22-10-13-23(18)2)19(26)16-6-4-5-7-17(16)21/h4-7,10,13,15H,3,8-9,11-12,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.898 g/mol  logS: -3.28025  SlogP: 3.9624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169726  Sterimol/B1: 2.62662  Sterimol/B2: 3.98387  Sterimol/B3: 6.36751
  Sterimol/B4: 6.9221  Sterimol/L: 16.9312 
 
 Surface and Volume Properties
  Accessible surface: 643.322  Positive charged surface: 445.171  Negative charged surface: 198.151  Volume: 380.375
  Hydrophobic surface: 542.58  Hydrophilic surface: 100.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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
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Parent related molecule:


MMs01184259
COMGENEX-ZINC06689168