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CHEMDIV-ZINC06752964

 MMsINC code: MMs01016136
Type: Neutral
Formula: C21H21N3O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCCC)C2=O)c1ccccc1
InChI:   InChI=1/C21H21N3O2/c1-2-3-13-24-20(14-9-5-4-6-10-14)17-18(22-23-19(17)21(24)26)15-11-7-8-12-16(15)25/h4-12,20,25H,2-3,13H2,1H3,(H,22,23)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=102.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -4.98171  SlogP: 4.2231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183036  Sterimol/B1: 2.39739  Sterimol/B2: 4.48832  Sterimol/B3: 6.73603
  Sterimol/B4: 6.782  Sterimol/L: 16.1647 
 
 Surface and Volume Properties
  Accessible surface: 591.048  Positive charged surface: 372.766  Negative charged surface: 218.282  Volume: 338.625
  Hydrophobic surface: 426.047  Hydrophilic surface: 165.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.