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CHEMBRIDGE-ZINC01895103

 MMsINC code: MMs00699632
Type: Tautomer
Formula: C32H30N4
SMILES:   n1nc(N2CCN(CC2)C(c2ccccc2)c2ccccc2)c2c(cccc2)c1-c1ccc(cc1)C
InChI:   InChI=1/C32H30N4/c1-24-16-18-25(19-17-24)30-28-14-8-9-15-29(28)32(34-33-30)36-22-20-35(21-23-36)31(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-19,31H,20-23H2,1H3

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Potential Energy
Epot(MMFF94)=222.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.62 g/mol  logS: -8.68774  SlogP: 6.61232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107946  Sterimol/B1: 4.3787  Sterimol/B2: 4.38199  Sterimol/B3: 6.25704
  Sterimol/B4: 6.3847  Sterimol/L: 20.1451 
 
 Surface and Volume Properties
  Accessible surface: 787.775  Positive charged surface: 472.286  Negative charged surface: 303.229  Volume: 483.5
  Hydrophobic surface: 747.088  Hydrophilic surface: 40.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00699631
CHEMBRIDGE-ZINC01895103