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CHEMDIV-ZINC04659342

 MMsINC code: MMs00939839
Type: Neutral
Formula: C23H22N6
SMILES:   [nH]1cc(c2c1cccc2)CCNc1ncnc2n(ncc12)-c1ccc(cc1C)C
InChI:   InChI=1/C23H22N6/c1-15-7-8-21(16(2)11-15)29-23-19(13-28-29)22(26-14-27-23)24-10-9-17-12-25-20-6-4-3-5-18(17)20/h3-8,11-14,25H,9-10H2,1-2H3,(H,24,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.471 g/mol  logS: -5.91421  SlogP: 4.56821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330187  Sterimol/B1: 3.04424  Sterimol/B2: 3.5494  Sterimol/B3: 3.89694
  Sterimol/B4: 5.71481  Sterimol/L: 21.2872 
 
 Surface and Volume Properties
  Accessible surface: 686.738  Positive charged surface: 447.759  Negative charged surface: 229.213  Volume: 379.75
  Hydrophobic surface: 561.171  Hydrophilic surface: 125.567
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.