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PUBCHEM-ZINC06155158

 MMsINC code: MMs03567105
Type: Neutral
Formula: C14H19N3O2
SMILES:   o1c(nnc1CNCCCOCC)-c1ccccc1
InChI:   InChI=1/C14H19N3O2/c1-2-18-10-6-9-15-11-13-16-17-14(19-13)12-7-4-3-5-8-12/h3-5,7-8,15H,2,6,9-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -3.59585  SlogP: 2.5192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330784  Sterimol/B1: 2.53443  Sterimol/B2: 2.55504  Sterimol/B3: 4.06367
  Sterimol/B4: 5.65913  Sterimol/L: 19.744 
 
 Surface and Volume Properties
  Accessible surface: 566.058  Positive charged surface: 387.391  Negative charged surface: 178.667  Volume: 266
  Hydrophobic surface: 438.923  Hydrophilic surface: 127.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.