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ENAMINE-ZINC04871074

 MMsINC code: MMs01560844
Type: Neutral
Formula: C24H20N2O4
SMILES:   o1cccc1-c1nc2c(cccc2)c(c1)C(OC(C(=O)NCc1ccccc1)C)=O
InChI:   InChI=1/C24H20N2O4/c1-16(23(27)25-15-17-8-3-2-4-9-17)30-24(28)19-14-21(22-12-7-13-29-22)26-20-11-6-5-10-18(19)20/h2-14,16H,15H2,1H3,(H,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -6.58546  SlogP: 4.6229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040298  Sterimol/B1: 1.969  Sterimol/B2: 5.99053  Sterimol/B3: 6.0206
  Sterimol/B4: 7.57719  Sterimol/L: 19.282 
 
 Surface and Volume Properties
  Accessible surface: 719.196  Positive charged surface: 396.623  Negative charged surface: 316.33  Volume: 382.25
  Hydrophobic surface: 598.495  Hydrophilic surface: 120.701
 
 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.