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ASINEX-ZINC04969291

 MMsINC code: MMs00418284
Type: Neutral
Formula: C12H25N3O
SMILES:   O=C(N1CCC(CC1)C)CNCCN(C)C
InChI:   InChI=1/C12H25N3O/c1-11-4-7-15(8-5-11)12(16)10-13-6-9-14(2)3/h11,13H,4-10H2,1-3H3

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Potential Energy
Epot(MMFF94)=48.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.352 g/mol  logS: -0.59132  SlogP: 0.3961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485093  Sterimol/B1: 2.5221  Sterimol/B2: 3.03925  Sterimol/B3: 4.19029
  Sterimol/B4: 4.73675  Sterimol/L: 16.7735 
 
 Surface and Volume Properties
  Accessible surface: 505.514  Positive charged surface: 440.782  Negative charged surface: 64.732  Volume: 249.875
  Hydrophobic surface: 429.28  Hydrophilic surface: 76.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00418285
ASINEX-ZINC04969291