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ASINEX-ZINC00928597

 MMsINC code: MMs00223594
Type: Neutral
Formula: C19H19N3O
SMILES:   O=C(NC1CCCc2c1cccc2)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C19H19N3O/c1-13-18(22-12-5-4-11-17(22)20-13)19(23)21-16-10-6-8-14-7-2-3-9-15(14)16/h2-5,7,9,11-12,16H,6,8,10H2,1H3,(H,21,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=56.6669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.381 g/mol  logS: -3.89692  SlogP: 3.59189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083179  Sterimol/B1: 2.04076  Sterimol/B2: 2.98845  Sterimol/B3: 4.03627
  Sterimol/B4: 8.66599  Sterimol/L: 14.2287 
 
 Surface and Volume Properties
  Accessible surface: 538.793  Positive charged surface: 323.31  Negative charged surface: 215.482  Volume: 301
  Hydrophobic surface: 487.127  Hydrophilic surface: 51.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.