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ENAMINE-ZINC03441913

 MMsINC code: MMs01444685
Type: Neutral
Formula: C23H21N3O4
SMILES:   O=C1NC(=Nc2c1cccc2)CCC(OCC(=O)c1c2c([nH]c1)c(ccc2)CC)=O
InChI:   InChI=1/C23H21N3O4/c1-2-14-6-5-8-15-17(12-24-22(14)15)19(27)13-30-21(28)11-10-20-25-18-9-4-3-7-16(18)23(29)26-20/h3-9,12,24H,2,10-11,13H2,1H3,(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.4283  SlogP: 3.70997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00764579  Sterimol/B1: 2.09636  Sterimol/B2: 3.57547  Sterimol/B3: 3.63914
  Sterimol/B4: 6.0163  Sterimol/L: 22.5617 
 
 Surface and Volume Properties
  Accessible surface: 701.027  Positive charged surface: 418.06  Negative charged surface: 277.831  Volume: 376.875
  Hydrophobic surface: 486.95  Hydrophilic surface: 214.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.