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CHEMDIV-ZINC03615054

 MMsINC code: MMs00911325
Type: Neutral
Formula: C23H21N3O4
SMILES:   O1CCOc2c1cc(NC(=O)C(N(C(=O)c1ncccc1)C)c1ccccc1)cc2
InChI:   InChI=1/C23H21N3O4/c1-26(23(28)18-9-5-6-12-24-18)21(16-7-3-2-4-8-16)22(27)25-17-10-11-19-20(15-17)30-14-13-29-19/h2-12,15,21H,13-14H2,1H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.33373  SlogP: 3.4003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771596  Sterimol/B1: 2.83867  Sterimol/B2: 4.69442  Sterimol/B3: 5.1912
  Sterimol/B4: 7.40505  Sterimol/L: 18.5103 
 
 Surface and Volume Properties
  Accessible surface: 668.445  Positive charged surface: 440.992  Negative charged surface: 227.453  Volume: 376
  Hydrophobic surface: 586.134  Hydrophilic surface: 82.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.