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ENAMINE-ZINC03337879

 MMsINC code: MMs01381043
Type: Neutral
Formula: C25H22N2O4
SMILES:   O=C1N(Cc2ccc(cc2)C(OC)=O)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-31-22(28)20-14-12-19(13-15-20)17-27-23(29)25(26-24(27)30,21-10-6-3-7-11-21)16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,26,30)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.78139  SlogP: 4.24107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126761  Sterimol/B1: 2.74165  Sterimol/B2: 4.13126  Sterimol/B3: 5.2309
  Sterimol/B4: 5.64174  Sterimol/L: 18.4295 
 
 Surface and Volume Properties
  Accessible surface: 620.441  Positive charged surface: 379.417  Negative charged surface: 241.024  Volume: 396.375
  Hydrophobic surface: 517.98  Hydrophilic surface: 102.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.