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COMGENEX-ZINC06766781

 MMsINC code: MMs01202261
Type: Neutral
Formula: C22H25ClN4O2
SMILES:   Clc1cc2nc(nc(N(CC(C)C)CCC(=O)NC3CC3)c2cc1)-c1occc1
InChI:   InChI=1/C22H25ClN4O2/c1-14(2)13-27(10-9-20(28)24-16-6-7-16)22-17-8-5-15(23)12-18(17)25-21(26-22)19-4-3-11-29-19/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.921 g/mol  logS: -6.69811  SlogP: 4.6743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254051  Sterimol/B1: 1.99932  Sterimol/B2: 5.14315  Sterimol/B3: 7.84042
  Sterimol/B4: 9.87902  Sterimol/L: 16.8929 
 
 Surface and Volume Properties
  Accessible surface: 716.806  Positive charged surface: 413.395  Negative charged surface: 301.543  Volume: 395.625
  Hydrophobic surface: 554.899  Hydrophilic surface: 161.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.