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CHEMDIV-ZINC06737981

 MMsINC code: MMs01006258
Type: Neutral
Formula: C25H21N3O3
SMILES:   O1CCN(CC1)c1cc(NCc2ccccc2)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C25H21N3O3/c29-24-17-8-4-5-9-18(17)25-22-21(24)19(26-15-16-6-2-1-3-7-16)14-20(23(22)27-31-25)28-10-12-30-13-11-28/h1-9,14,26H,10-13,15H2

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Potential Energy
Epot(MMFF94)=223.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.48365  SlogP: 4.7543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960093  Sterimol/B1: 2.53828  Sterimol/B2: 3.61703  Sterimol/B3: 3.62539
  Sterimol/B4: 12.6829  Sterimol/L: 14.6797 
 
 Surface and Volume Properties
  Accessible surface: 675.444  Positive charged surface: 426.541  Negative charged surface: 242.941  Volume: 385.5
  Hydrophobic surface: 580.486  Hydrophilic surface: 94.958
 
 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.