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CHEMBRIDGE-ZINC02187035

 MMsINC code: MMs00703887
Type: Tautomer
Formula: C31H31N3
SMILES:   n1(c2c(cc(cc2)C2N(CCN2Cc2ccccc2)Cc2ccccc2)c2c1cccc2)CC
InChI:   InChI=1/C31H31N3/c1-2-34-29-16-10-9-15-27(29)28-21-26(17-18-30(28)34)31-32(22-24-11-5-3-6-12-24)19-20-33(31)23-25-13-7-4-8-14-25/h3-18,21,31H,2,19-20,22-23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.61 g/mol  logS: -7.07739  SlogP: 7.7257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198809  Sterimol/B1: 2.48012  Sterimol/B2: 5.30485  Sterimol/B3: 7.94098
  Sterimol/B4: 11.0718  Sterimol/L: 16.7332 
 
 Surface and Volume Properties
  Accessible surface: 756.686  Positive charged surface: 466.448  Negative charged surface: 279.644  Volume: 466.375
  Hydrophobic surface: 724.352  Hydrophilic surface: 32.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00703886
CHEMBRIDGE-ZINC02187035