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CHEMBRIDGE-ZINC04744047

 MMsINC code: MMs00782342
Type: Neutral
Formula: C27H30N2O
SMILES:   O=C(N1CCC(N(Cc2ccccc2)CCc2ccccc2)CC1)c1ccccc1
InChI:   InChI=1/C27H30N2O/c30-27(25-14-8-3-9-15-25)28-20-17-26(18-21-28)29(22-24-12-6-2-7-13-24)19-16-23-10-4-1-5-11-23/h1-15,26H,16-22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.55 g/mol  logS: -5.47256  SlogP: 5.30247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105491  Sterimol/B1: 2.95584  Sterimol/B2: 3.62167  Sterimol/B3: 4.50016
  Sterimol/B4: 9.99839  Sterimol/L: 17.0928 
 
 Surface and Volume Properties
  Accessible surface: 686.454  Positive charged surface: 413.201  Negative charged surface: 273.253  Volume: 418.875
  Hydrophobic surface: 641.762  Hydrophilic surface: 44.692
 
 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: 1
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Ions/Tautomers related molecules


MMs00782343
CHEMBRIDGE-ZINC04744047