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CHEMDIV-ZINC05004743

 MMsINC code: MMs00977721
Type: Neutral
Formula: C21H19N3O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)N(Cc1ccccc1)CC)cccc2
InChI:   InChI=1/C21H19N3O3/c1-2-23(13-15-8-4-3-5-9-15)19(25)14-24-20-16-10-6-7-11-18(16)27-21(26)17(20)12-22-24/h3-12H,2,13-14H2,1H3

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Potential Energy
Epot(MMFF94)=96.3282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -5.1521  SlogP: 3.6642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991575  Sterimol/B1: 2.15135  Sterimol/B2: 2.65033  Sterimol/B3: 4.50662
  Sterimol/B4: 8.82596  Sterimol/L: 16.0168 
 
 Surface and Volume Properties
  Accessible surface: 596.995  Positive charged surface: 350.293  Negative charged surface: 246.701  Volume: 346.875
  Hydrophobic surface: 472.304  Hydrophilic surface: 124.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.