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COMGENEX-ZINC06775012

 MMsINC code: MMs01207130
Type: Neutral
Formula: C22H19ClN4O2
SMILES:   Clc1cc2nc(nc(NCCC(=O)NCc3occc3)c2cc1)-c1ccccc1
InChI:   InChI=1/C22H19ClN4O2/c23-16-8-9-18-19(13-16)26-21(15-5-2-1-3-6-15)27-22(18)24-11-10-20(28)25-14-17-7-4-12-29-17/h1-9,12-13H,10-11,14H2,(H,25,28)(H,24,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.873 g/mol  logS: -7.23605  SlogP: 4.928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139991  Sterimol/B1: 2.51589  Sterimol/B2: 3.00995  Sterimol/B3: 3.47979
  Sterimol/B4: 11.9483  Sterimol/L: 19.2108 
 
 Surface and Volume Properties
  Accessible surface: 705.529  Positive charged surface: 358.621  Negative charged surface: 335.837  Volume: 377.125
  Hydrophobic surface: 597.553  Hydrophilic surface: 107.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.