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OAKWOOD-ZINC02534281

 MMsINC code: MMs02544939
Type: Neutral
Formula: C14H19N3O
SMILES:   o1c(nnc1CNCCCCC)-c1ccccc1
InChI:   InChI=1/C14H19N3O/c1-2-3-7-10-15-11-13-16-17-14(18-13)12-8-5-4-6-9-12/h4-6,8-9,15H,2-3,7,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=42.2321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -4.48365  SlogP: 3.2828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339656  Sterimol/B1: 3.00955  Sterimol/B2: 3.30716  Sterimol/B3: 3.66976
  Sterimol/B4: 4.88695  Sterimol/L: 18.6594 
 
 Surface and Volume Properties
  Accessible surface: 536.075  Positive charged surface: 359.985  Negative charged surface: 176.09  Volume: 258
  Hydrophobic surface: 419.244  Hydrophilic surface: 116.831
 
 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: no related molecules available.