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ENAMINE-ZINC03599411

 MMsINC code: MMs01520843
Type: Neutral
Formula: C23H21N3O4
SMILES:   o1cccc1CNC(=O)CN1C(=O)C(NC1=O)(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H21N3O4/c27-20(24-15-19-12-7-13-30-19)16-26-21(28)23(25-22(26)29,18-10-5-2-6-11-18)14-17-8-3-1-4-9-17/h1-13H,14-16H2,(H,24,27)(H,25,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.3238  SlogP: 3.16367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927887  Sterimol/B1: 2.24701  Sterimol/B2: 3.83707  Sterimol/B3: 4.56051
  Sterimol/B4: 8.38533  Sterimol/L: 18.2099 
 
 Surface and Volume Properties
  Accessible surface: 643.91  Positive charged surface: 355.277  Negative charged surface: 288.633  Volume: 378.625
  Hydrophobic surface: 526.403  Hydrophilic surface: 117.507
 
 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.