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ASINEX-ZINC04504552

 MMsINC code: MMs00345109
Type: Neutral
Formula: C17H22N4O2
SMILES:   O1CCCC1CNC(=O)c1nnn(c1)C(C)c1ccc(cc1)C
InChI:   InChI=1/C17H22N4O2/c1-12-5-7-14(8-6-12)13(2)21-11-16(19-20-21)17(22)18-10-15-4-3-9-23-15/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,18,22)/t13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=67.0419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -2.79829  SlogP: 2.20012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522473  Sterimol/B1: 2.33508  Sterimol/B2: 3.43939  Sterimol/B3: 3.80306
  Sterimol/B4: 7.71663  Sterimol/L: 18.7012 
 
 Surface and Volume Properties
  Accessible surface: 604.495  Positive charged surface: 392.28  Negative charged surface: 212.214  Volume: 312.25
  Hydrophobic surface: 474.747  Hydrophilic surface: 129.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.