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CHEMBRIDGE-ZINC02734884

 MMsINC code: MMs00714246
Type: Neutral
Formula: C27H31N3
SMILES:   n1(c2c(cc(cc2)CN2CCN(CC2)Cc2ccccc2C)c2c1cccc2)CC
InChI:   InChI=1/C27H31N3/c1-3-30-26-11-7-6-10-24(26)25-18-22(12-13-27(25)30)19-28-14-16-29(17-15-28)20-23-9-5-4-8-21(23)2/h4-13,18H,3,14-17,19-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.566 g/mol  logS: -5.90268  SlogP: 6.23982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10454  Sterimol/B1: 2.11977  Sterimol/B2: 5.08825  Sterimol/B3: 6.24367
  Sterimol/B4: 6.50485  Sterimol/L: 17.2186 
 
 Surface and Volume Properties
  Accessible surface: 705.234  Positive charged surface: 474.88  Negative charged surface: 221.019  Volume: 423.375
  Hydrophobic surface: 669.573  Hydrophilic surface: 35.661
 
 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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Ions/Tautomers related molecules


MMs00714247
CHEMBRIDGE-ZINC02734884