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PUBCHEM-ZINC05138468

 MMsINC code: MMs03210469
Type: Neutral
Formula: C19H24N2O2
SMILES:   OC(=O)C1CC2C(N(C1)C)Cc1c3c2cccc3n(c1)C(C)C
InChI:   InChI=1/C19H24N2O2/c1-11(2)21-10-12-8-17-15(7-13(19(22)23)9-20(17)3)14-5-4-6-16(21)18(12)14/h4-6,10-11,13,15,17H,7-9H2,1-3H3,(H,22,23)/t13-,15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -2.31749  SlogP: 3.36227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597569  Sterimol/B1: 2.37929  Sterimol/B2: 4.52025  Sterimol/B3: 4.81163
  Sterimol/B4: 6.27849  Sterimol/L: 16.1848 
 
 Surface and Volume Properties
  Accessible surface: 544.307  Positive charged surface: 383.457  Negative charged surface: 156.077  Volume: 312.875
  Hydrophobic surface: 401.688  Hydrophilic surface: 142.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.