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CHEMBRIDGE-ZINC03898757

 MMsINC code: MMs00756970
Type: Neutral
Formula: C20H28N4O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)N\N=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H28N4O/c1-24(2)18-5-3-14(4-6-18)13-21-23-19(25)22-20-10-15-7-16(11-20)9-17(8-15)12-20/h3-6,13,15-17H,7-12H2,1-2H3,(H2,22,23,25)/b21-13+/t15-,16+,17-,20-

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Potential Energy
Epot(MMFF94)=81.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -4.36536  SlogP: 3.3545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383501  Sterimol/B1: 3.62438  Sterimol/B2: 3.62495  Sterimol/B3: 4.13402
  Sterimol/B4: 5.32307  Sterimol/L: 18.5582 
 
 Surface and Volume Properties
  Accessible surface: 612.286  Positive charged surface: 481.858  Negative charged surface: 130.428  Volume: 345.375
  Hydrophobic surface: 531.515  Hydrophilic surface: 80.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.