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OAKWOOD-ZINC04243942

 MMsINC code: MMs02549162
Type: Neutral
Formula: C11H19N3O
SMILES:   O1CCCC1CNCc1nccn1CC
InChI:   InChI=1/C11H19N3O/c1-2-14-6-5-13-11(14)9-12-8-10-4-3-7-15-10/h5-6,10,12H,2-4,7-9H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=30.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.293 g/mol  logS: -0.47766  SlogP: 1.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109725  Sterimol/B1: 2.48915  Sterimol/B2: 2.55477  Sterimol/B3: 4.37857
  Sterimol/B4: 6.3225  Sterimol/L: 13.4299 
 
 Surface and Volume Properties
  Accessible surface: 456.917  Positive charged surface: 369.518  Negative charged surface: 87.3993  Volume: 223.625
  Hydrophobic surface: 376.825  Hydrophilic surface: 80.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02549163
OAKWOOD-ZINC04243942