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PUBCHEM-ZINC03762318

 MMsINC code: MMs03073940
Type: Neutral
Formula: C17H20N2O2
SMILES:   OC(=O)C1CCN(CC1)C(C)c1cc2c(cc1)cncc2
InChI:   InChI=1/C17H20N2O2/c1-12(19-8-5-13(6-9-19)17(20)21)14-2-3-16-11-18-7-4-15(16)10-14/h2-4,7,10-13H,5-6,8-9H2,1H3,(H,20,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -2.50798  SlogP: 3.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108027  Sterimol/B1: 2.11356  Sterimol/B2: 3.10449  Sterimol/B3: 4.57313
  Sterimol/B4: 7.16341  Sterimol/L: 16.0222 
 
 Surface and Volume Properties
  Accessible surface: 511.061  Positive charged surface: 367.466  Negative charged surface: 135.042  Volume: 279.875
  Hydrophobic surface: 384.32  Hydrophilic surface: 126.741
 
 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.