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CHEMBRIDGE-ZINC02290435

 MMsINC code: MMs00706291
Type: Tautomer
Formula: C27H31N3
SMILES:   n1(c2c(cc(cc2)CN2CCN(CC2)c2cccc(C)c2C)c2c1cccc2)CC
InChI:   InChI=1/C27H31N3/c1-4-30-26-10-6-5-9-23(26)24-18-22(12-13-27(24)30)19-28-14-16-29(17-15-28)25-11-7-8-20(2)21(25)3/h5-13,18H,4,14-17,19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.566 g/mol  logS: -6.11911  SlogP: 6.28624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111181  Sterimol/B1: 2.4028  Sterimol/B2: 3.55225  Sterimol/B3: 7.12039
  Sterimol/B4: 7.45017  Sterimol/L: 18.6098 
 
 Surface and Volume Properties
  Accessible surface: 715.406  Positive charged surface: 470.81  Negative charged surface: 233.693  Volume: 422
  Hydrophobic surface: 675.438  Hydrophilic surface: 39.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00706290
CHEMBRIDGE-ZINC02290435