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ASINEX-ZINC00850331

 MMsINC code: MMs00192145
Type: Neutral
Formula: C25H21N3O3
SMILES:   O1CCN(CC1)c1cc(Nc2cc(ccc2)C)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C25H21N3O3/c1-15-5-4-6-16(13-15)26-19-14-20(28-9-11-30-12-10-28)23-22-21(19)24(29)17-7-2-3-8-18(17)25(22)31-27-23/h2-8,13-14,26H,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=239.263 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: 0.0728818  Sterimol/B1: 2.30475  Sterimol/B2: 2.82974  Sterimol/B3: 4.60499
  Sterimol/B4: 10.7224  Sterimol/L: 16.1612 
 
 Surface and Volume Properties
  Accessible surface: 646.695  Positive charged surface: 414.722  Negative charged surface: 227.11  Volume: 382.75
  Hydrophobic surface: 554.206  Hydrophilic surface: 92.489
 
 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.