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ASINEX-ZINC04910418

 MMsINC code: MMs00403512
Type: Neutral
Formula: C12H23N3O
SMILES:   O=C(NC1CCCCC1)NC1CCNCC1
InChI:   InChI=1/C12H23N3O/c16-12(14-10-4-2-1-3-5-10)15-11-6-8-13-9-7-11/h10-11,13H,1-9H2,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=-21.0086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.336 g/mol  logS: -1.39479  SlogP: 1.3703  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.073957  Sterimol/B1: 3.23458  Sterimol/B2: 3.35178  Sterimol/B3: 3.47796
  Sterimol/B4: 3.78557  Sterimol/L: 14.9851 
 
 Surface and Volume Properties
  Accessible surface: 470.221  Positive charged surface: 394.709  Negative charged surface: 75.5118  Volume: 236.125
  Hydrophobic surface: 385.763  Hydrophilic surface: 84.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00403513
ASINEX-ZINC04910418