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CHEMBRIDGE-ZINC04803720

 MMsINC code: MMs00787285
Type: Neutral
Formula: C27H30N2O2
SMILES:   O(CC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccc(cc1)CC
InChI:   InChI=1/C27H30N2O2/c1-2-22-13-15-25(16-14-22)31-21-26(30)28-17-19-29(20-18-28)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,27H,2,17-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -6.07351  SlogP: 4.65707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046789  Sterimol/B1: 2.83762  Sterimol/B2: 5.27976  Sterimol/B3: 5.34299
  Sterimol/B4: 6.35529  Sterimol/L: 20.7765 
 
 Surface and Volume Properties
  Accessible surface: 743.296  Positive charged surface: 478.723  Negative charged surface: 264.573  Volume: 427.5
  Hydrophobic surface: 677.13  Hydrophilic surface: 66.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00787286
CHEMBRIDGE-ZINC04803720