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PUBCHEM-ZINC06634215

 MMsINC code: MMs03830967
Type: Neutral
Formula: C23H22N2O3
SMILES:   o1nc2CC(C\C(=N\OC(=O)c3ccccc3)\c2c1Cc1ccccc1)(C)C
InChI:   InChI=1/C23H22N2O3/c1-23(2)14-18-21(20(27-24-18)13-16-9-5-3-6-10-16)19(15-23)25-28-22(26)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/b25-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -6.03414  SlogP: 4.79884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125465  Sterimol/B1: 2.37513  Sterimol/B2: 4.28735  Sterimol/B3: 5.68051
  Sterimol/B4: 8.50294  Sterimol/L: 15.0063 
 
 Surface and Volume Properties
  Accessible surface: 619.18  Positive charged surface: 360.148  Negative charged surface: 259.031  Volume: 364.125
  Hydrophobic surface: 529.86  Hydrophilic surface: 89.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.