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IBS-ZINC02286403

 MMsINC code: MMs01824007
Type: Neutral
Formula: C20H21N3O4
SMILES:   OC(=O)C\C=C(/NNC(=O)CNC(=O)Cc1ccccc1)\c1ccccc1
InChI:   InChI=1/C20H21N3O4/c24-18(13-15-7-3-1-4-8-15)21-14-19(25)23-22-17(11-12-20(26)27)16-9-5-2-6-10-16/h1-11,22H,12-14H2,(H,21,24)(H,23,25)(H,26,27)/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -3.67937  SlogP: 1.48187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373472  Sterimol/B1: 3.56703  Sterimol/B2: 3.78016  Sterimol/B3: 5.12297
  Sterimol/B4: 5.22222  Sterimol/L: 20.6125 
 
 Surface and Volume Properties
  Accessible surface: 678.027  Positive charged surface: 413.753  Negative charged surface: 264.274  Volume: 349.75
  Hydrophobic surface: 464.465  Hydrophilic surface: 213.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01824008
IBS-ZINC02286403