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ENAMINE-ZINC03885955

 MMsINC code: MMs01527611
Type: Ionized
Formula: C24H23N2O2-
SMILES:   O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C24H24N2O2/c1-15-12-17(14-16-8-10-18(11-9-16)26(2)3)23-20(13-15)22(24(27)28)19-6-4-5-7-21(19)25-23/h4-11,14-15H,12-13H2,1-3H3,(H,27,28)/p-1/b17-14+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.46 g/mol  logS: -5.6367  SlogP: 3.78717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531343  Sterimol/B1: 2.19269  Sterimol/B2: 3.45514  Sterimol/B3: 3.84252
  Sterimol/B4: 9.87914  Sterimol/L: 18.3389 
 
 Surface and Volume Properties
  Accessible surface: 652.574  Positive charged surface: 420.786  Negative charged surface: 226.764  Volume: 375.125
  Hydrophobic surface: 543.112  Hydrophilic surface: 109.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01527610
ENAMINE-ZINC03885955