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IBS-ZINC05485115

 MMsINC code: MMs01952849
Type: Neutral
Formula: C25H22N2O3
SMILES:   O(CCN1c2c(cccc2)C(O)(c2c3c([nH]c2C)cccc3)C1=O)c1ccccc1
InChI:   InChI=1/C25H22N2O3/c1-17-23(19-11-5-7-13-21(19)26-17)25(29)20-12-6-8-14-22(20)27(24(25)28)15-16-30-18-9-3-2-4-10-18/h2-14,26,29H,15-16H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -5.61675  SlogP: 4.44932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236204  Sterimol/B1: 2.11293  Sterimol/B2: 6.23006  Sterimol/B3: 6.44804
  Sterimol/B4: 6.68899  Sterimol/L: 14.1413 
 
 Surface and Volume Properties
  Accessible surface: 633.926  Positive charged surface: 381.147  Negative charged surface: 249.197  Volume: 383
  Hydrophobic surface: 557.765  Hydrophilic surface: 76.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.