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CHEMBRIDGE-ZINC01215884

 MMsINC code: MMs00689370
Type: Neutral
Formula: C25H21N3O3
SMILES:   O1CCN(CC1)c1cc(Nc2ccc(cc2)C)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C25H21N3O3/c1-15-6-8-16(9-7-15)26-19-14-20(28-10-12-30-13-11-28)23-22-21(19)24(29)17-4-2-3-5-18(17)25(22)31-27-23/h2-9,14,26H,10-13H2,1H3

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Potential Energy
Epot(MMFF94)=239.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -7.01353  SlogP: 4.92782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602339  Sterimol/B1: 2.64246  Sterimol/B2: 3.17723  Sterimol/B3: 4.03129
  Sterimol/B4: 9.22158  Sterimol/L: 17.0851 
 
 Surface and Volume Properties
  Accessible surface: 651.108  Positive charged surface: 416.475  Negative charged surface: 229.37  Volume: 382.5
  Hydrophobic surface: 555.486  Hydrophilic surface: 95.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.