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ASINEX-ZINC04969351

 MMsINC code: MMs00418366
Type: Neutral
Formula: C12H25N3O
SMILES:   O=C(N1CCCC1)CNCCN(CC)CC
InChI:   InChI=1/C12H25N3O/c1-3-14(4-2)10-7-13-11-12(16)15-8-5-6-9-15/h13H,3-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=46.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.352 g/mol  logS: -0.52875  SlogP: 0.5402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475817  Sterimol/B1: 2.42392  Sterimol/B2: 3.39289  Sterimol/B3: 3.39802
  Sterimol/B4: 6.15656  Sterimol/L: 15.7643 
 
 Surface and Volume Properties
  Accessible surface: 517.795  Positive charged surface: 421.42  Negative charged surface: 96.3742  Volume: 252.125
  Hydrophobic surface: 418.369  Hydrophilic surface: 99.426
 
 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


MMs00418367
ASINEX-ZINC04969351