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CHEMBRIDGE-ZINC04030529

 MMsINC code: MMs00760043
Type: Neutral
Formula: C13H25N3O
SMILES:   O=C1NCCCCC1NC1CCN(CC1)CC
InChI:   InChI=1/C13H25N3O/c1-2-16-9-6-11(7-10-16)15-12-5-3-4-8-14-13(12)17/h11-12,15H,2-10H2,1H3,(H,14,17)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=47.0292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.363 g/mol  logS: -1.06168  SlogP: 0.729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103508  Sterimol/B1: 2.79077  Sterimol/B2: 3.46762  Sterimol/B3: 4.54284
  Sterimol/B4: 5.10412  Sterimol/L: 14.3917 
 
 Surface and Volume Properties
  Accessible surface: 472.096  Positive charged surface: 377.388  Negative charged surface: 94.7088  Volume: 252.5
  Hydrophobic surface: 380.865  Hydrophilic surface: 91.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00760044
CHEMBRIDGE-ZINC04030529