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CHEMBRIDGE-ZINC02485450

 MMsINC code: MMs00710454
Type: Tautomer
Formula: C27H30N2
SMILES:   n1(c2c(cc(cc2)CN2CCC(CC2)Cc2ccccc2)c2c1cccc2)CC
InChI:   InChI=1/C27H30N2/c1-2-29-26-11-7-6-10-24(26)25-19-23(12-13-27(25)29)20-28-16-14-22(15-17-28)18-21-8-4-3-5-9-21/h3-13,19,22H,2,14-18,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.551 g/mol  logS: -6.38566  SlogP: 6.80187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115004  Sterimol/B1: 2.2024  Sterimol/B2: 5.39792  Sterimol/B3: 6.0977
  Sterimol/B4: 6.90695  Sterimol/L: 16.9539 
 
 Surface and Volume Properties
  Accessible surface: 692.189  Positive charged surface: 450.551  Negative charged surface: 232.325  Volume: 411.625
  Hydrophobic surface: 662.501  Hydrophilic surface: 29.688
 
 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:


MMs00710453
CHEMBRIDGE-ZINC02485450