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IBS-ZINC02330270

 MMsINC code: MMs01834225
Type: Neutral
Formula: C20H21N3O4
SMILES:   OCCNC(=O)/C(/NC(=O)c1ccc(NC(=O)C)cc1)=C/c1ccccc1
InChI:   InChI=1/C20H21N3O4/c1-14(25)22-17-9-7-16(8-10-17)19(26)23-18(20(27)21-11-12-24)13-15-5-3-2-4-6-15/h2-10,13,24H,11-12H2,1H3,(H,21,27)(H,22,25)(H,23,26)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -4.04976  SlogP: 1.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357456  Sterimol/B1: 3.14298  Sterimol/B2: 3.84649  Sterimol/B3: 4.0296
  Sterimol/B4: 6.27817  Sterimol/L: 19.3325 
 
 Surface and Volume Properties
  Accessible surface: 634.655  Positive charged surface: 411.104  Negative charged surface: 223.551  Volume: 348.625
  Hydrophobic surface: 484.047  Hydrophilic surface: 150.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.