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CHEMBRIDGE-ZINC04916712

 MMsINC code: MMs00811444
Type: Neutral
Formula: C27H30N2O2
SMILES:   O(CC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1cc(cc(c1)C)C
InChI:   InChI=1/C27H30N2O2/c1-21-17-22(2)19-25(18-21)31-20-26(30)28-13-15-29(16-14-28)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,17-19,27H,13-16,20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -6.03221  SlogP: 4.71154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462933  Sterimol/B1: 3.68935  Sterimol/B2: 3.7891  Sterimol/B3: 4.09088
  Sterimol/B4: 7.55793  Sterimol/L: 20.1179 
 
 Surface and Volume Properties
  Accessible surface: 740.169  Positive charged surface: 481.36  Negative charged surface: 258.809  Volume: 427.875
  Hydrophobic surface: 697.545  Hydrophilic surface: 42.624
 
 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


MMs00811445
CHEMBRIDGE-ZINC04916712