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PUBCHEM-ZINC01073518

 MMsINC code: MMs02764363
Type: Neutral
Formula: C25H24N2O4
SMILES:   o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)NC(C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C25H24N2O4/c1-15-9-11-22(31-15)21-14-19(18-7-5-6-8-20(18)27-21)25(28)26-16(2)17-10-12-23(29-3)24(13-17)30-4/h5-14,16H,1-4H3,(H,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.59144  SlogP: 5.40692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543097  Sterimol/B1: 2.27689  Sterimol/B2: 3.7664  Sterimol/B3: 4.30876
  Sterimol/B4: 12.2649  Sterimol/L: 16.5817 
 
 Surface and Volume Properties
  Accessible surface: 737.083  Positive charged surface: 480.454  Negative charged surface: 251.094  Volume: 405.75
  Hydrophobic surface: 650.37  Hydrophilic surface: 86.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.