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CHEMBRIDGE-ZINC04738148

 MMsINC code: MMs00781433
Type: Neutral
Formula: C21H29N7O2
SMILES:   O1CCN(CC1)c1nc(nc(N\N=C\c2ccc(N(C)C)cc2)c1)N1CCOCC1
InChI:   InChI=1/C21H29N7O2/c1-26(2)18-5-3-17(4-6-18)16-22-25-19-15-20(27-7-11-29-12-8-27)24-21(23-19)28-9-13-30-14-10-28/h3-6,15-16H,7-14H2,1-2H3,(H,23,24,25)/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.51 g/mol  logS: -3.49922  SlogP: 1.6618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180689  Sterimol/B1: 3.01689  Sterimol/B2: 3.1589  Sterimol/B3: 4.12045
  Sterimol/B4: 7.53732  Sterimol/L: 20.3773 
 
 Surface and Volume Properties
  Accessible surface: 723.008  Positive charged surface: 606.128  Negative charged surface: 116.88  Volume: 401.875
  Hydrophobic surface: 602.112  Hydrophilic surface: 120.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.