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COMGENEX-ZINC06773543

 MMsINC code: MMs01205468
Type: Neutral
Formula: C22H20N4O2
SMILES:   o1cccc1C(=O)NCCNc1nc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C22H20N4O2/c1-15-8-10-16(11-9-15)20-25-18-6-3-2-5-17(18)21(26-20)23-12-13-24-22(27)19-7-4-14-28-19/h2-11,14H,12-13H2,1H3,(H,24,27)(H,23,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -7.09376  SlogP: 4.04012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00528706  Sterimol/B1: 2.09772  Sterimol/B2: 2.37753  Sterimol/B3: 2.51209
  Sterimol/B4: 12.9029  Sterimol/L: 17.8822 
 
 Surface and Volume Properties
  Accessible surface: 682.58  Positive charged surface: 383.087  Negative charged surface: 288.872  Volume: 361.25
  Hydrophobic surface: 582.105  Hydrophilic surface: 100.475
 
 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.