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ENAMINE-ZINC03283165

 MMsINC code: MMs01349152
Type: Neutral
Formula: C26H24N2O2
SMILES:   O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C\Nc1ccccc1CC
InChI:   InChI=1/C26H24N2O2/c1-4-19-9-5-8-12-23(19)27-16-22-20-10-6-7-11-21(20)25(29)28(26(22)30)24-14-13-17(2)15-18(24)3/h5-16,27H,4H2,1-3H3/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -6.94163  SlogP: 5.50581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876874  Sterimol/B1: 2.27765  Sterimol/B2: 2.47545  Sterimol/B3: 5.91954
  Sterimol/B4: 11.3326  Sterimol/L: 16.7458 
 
 Surface and Volume Properties
  Accessible surface: 678.256  Positive charged surface: 381.539  Negative charged surface: 296.717  Volume: 396.75
  Hydrophobic surface: 625.748  Hydrophilic surface: 52.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01349153
ENAMINE-ZINC03283165