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PUBCHEM-ZINC03140614

 MMsINC code: MMs03000678
Type: Neutral
Formula: C23H31N3O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\NC(=O)c1ncc(cc1)CC)C(C)(C)C
InChI:   InChI=1/C23H31N3O2/c1-8-15-9-10-19(24-13-15)21(28)26-25-14-16-11-17(22(2,3)4)20(27)18(12-16)23(5,6)7/h9-14,27H,8H2,1-7H3,(H,26,28)/b25-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.52 g/mol  logS: -6.15893  SlogP: 4.70847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03097  Sterimol/B1: 2.64866  Sterimol/B2: 4.6437  Sterimol/B3: 5.15926
  Sterimol/B4: 6.79833  Sterimol/L: 19.6888 
 
 Surface and Volume Properties
  Accessible surface: 705.513  Positive charged surface: 476.077  Negative charged surface: 229.436  Volume: 398.5
  Hydrophobic surface: 473.123  Hydrophilic surface: 232.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.