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CHEMBRIDGE-ZINC05020913

 MMsINC code: MMs00827955
Type: Neutral
Formula: C28H27N3O
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)c1c2c(nc(-c3ccccc3)c1C)cccc2
InChI:   InChI=1/C28H27N3O/c1-21-26(24-14-8-9-15-25(24)29-27(21)23-12-6-3-7-13-23)28(32)31-18-16-30(17-19-31)20-22-10-4-2-5-11-22/h2-15H,16-20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.544 g/mol  logS: -6.38384  SlogP: 5.43462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181834  Sterimol/B1: 3.3678  Sterimol/B2: 4.74879  Sterimol/B3: 7.04869
  Sterimol/B4: 7.4882  Sterimol/L: 17.4081 
 
 Surface and Volume Properties
  Accessible surface: 708.738  Positive charged surface: 433.781  Negative charged surface: 270.429  Volume: 427.625
  Hydrophobic surface: 660.954  Hydrophilic surface: 47.784
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00827956
CHEMBRIDGE-ZINC05020913