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PUBCHEM-ZINC06026754

 MMsINC code: MMs03501660
Type: Neutral
Formula: C13H18N2O2
SMILES:   OC(=O)C1N(CCC1)C(CC)c1ccncc1
InChI:   InChI=1/C13H18N2O2/c1-2-11(10-5-7-14-8-6-10)15-9-3-4-12(15)13(16)17/h5-8,11-12H,2-4,9H2,1H3,(H,16,17)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -1.07539  SlogP: 2.1772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283336  Sterimol/B1: 2.28647  Sterimol/B2: 2.53989  Sterimol/B3: 4.72566
  Sterimol/B4: 7.40396  Sterimol/L: 11.0347 
 
 Surface and Volume Properties
  Accessible surface: 429.049  Positive charged surface: 322.87  Negative charged surface: 106.179  Volume: 230.375
  Hydrophobic surface: 328.282  Hydrophilic surface: 100.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.