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PUBCHEM-ZINC03642404

 MMsINC code: MMs03031767
Type: Neutral
Formula: C27H33NO
SMILES:   OC(Cc1ccccc1)(Cc1ccccc1)C(CN(CCc1ccccc1)C)C
InChI:   InChI=1/C27H33NO/c1-23(22-28(2)19-18-24-12-6-3-7-13-24)27(29,20-25-14-8-4-9-15-25)21-26-16-10-5-11-17-26/h3-17,23,29H,18-22H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.567 g/mol  logS: -5.17754  SlogP: 5.01341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225431  Sterimol/B1: 2.42278  Sterimol/B2: 4.53871  Sterimol/B3: 5.40689
  Sterimol/B4: 8.60967  Sterimol/L: 16.8304 
 
 Surface and Volume Properties
  Accessible surface: 650.896  Positive charged surface: 406.563  Negative charged surface: 244.333  Volume: 420.625
  Hydrophobic surface: 626.194  Hydrophilic surface: 24.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03031768
PUBCHEM-ZINC03642404