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ENAMINE-ZINC04485119

 MMsINC code: MMs01541294
Type: Neutral
Formula: C23H17N3O5
SMILES:   o1c2cc(NC(=O)COC(=O)c3nc4n(c3)C=CC=C4)c(OC)cc2c2c1cccc2
InChI:   InChI=1/C23H17N3O5/c1-29-20-10-15-14-6-2-3-7-18(14)31-19(15)11-16(20)25-22(27)13-30-23(28)17-12-26-9-5-4-8-21(26)24-17/h2-12H,13H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=118.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.405 g/mol  logS: -6.48919  SlogP: 4.0841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132724  Sterimol/B1: 2.4135  Sterimol/B2: 2.53203  Sterimol/B3: 3.97374
  Sterimol/B4: 9.71751  Sterimol/L: 21.8031 
 
 Surface and Volume Properties
  Accessible surface: 702.926  Positive charged surface: 418.359  Negative charged surface: 272.891  Volume: 374.5
  Hydrophobic surface: 561.086  Hydrophilic surface: 141.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.