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PUBCHEM-ZINC03761630

 MMsINC code: MMs03073639
Type: Neutral
Formula: C13H18N2O2
SMILES:   OC(=O)C1CCN(CC1)C(C)c1ccncc1
InChI:   InChI=1/C13H18N2O2/c1-10(11-2-6-14-7-3-11)15-8-4-12(5-9-15)13(16)17/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,16,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -0.6301  SlogP: 2.0347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126638  Sterimol/B1: 2.26932  Sterimol/B2: 2.99238  Sterimol/B3: 3.88654
  Sterimol/B4: 6.2429  Sterimol/L: 13.3476 
 
 Surface and Volume Properties
  Accessible surface: 450.21  Positive charged surface: 340.365  Negative charged surface: 109.846  Volume: 233.5
  Hydrophobic surface: 324.397  Hydrophilic surface: 125.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.