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ASINEX-ZINC05000635

 MMsINC code: MMs00429746
Type: Neutral
Formula: C15H21N3O3
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)NC(C)C)CC
InChI:   InChI=1/C15H21N3O3/c1-5-21-15(20)13-8-12-11(6-7-17(12)4)18(13)9-14(19)16-10(2)3/h6-8,10H,5,9H2,1-4H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=32.3492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.351 g/mol  logS: -1.56367  SlogP: 2.3067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084103  Sterimol/B1: 2.68171  Sterimol/B2: 2.86093  Sterimol/B3: 4.25148
  Sterimol/B4: 8.34703  Sterimol/L: 13.9622 
 
 Surface and Volume Properties
  Accessible surface: 541.723  Positive charged surface: 374.813  Negative charged surface: 166.91  Volume: 290.125
  Hydrophobic surface: 392.591  Hydrophilic surface: 149.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.