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CHEMDIV-ZINC04766439

 MMsINC code: MMs00951601
Type: Neutral
Formula: C23H20N4O4
SMILES:   O(C)c1ccc(cc1)CN1C(=O)c2c(NC1=O)cc(cc2)C(=O)NCc1ncccc1
InChI:   InChI=1/C23H20N4O4/c1-31-18-8-5-15(6-9-18)14-27-22(29)19-10-7-16(12-20(19)26-23(27)30)21(28)25-13-17-4-2-3-11-24-17/h2-12H,13-14H2,1H3,(H,25,28)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.437 g/mol  logS: -4.459  SlogP: 3.7409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491014  Sterimol/B1: 2.08054  Sterimol/B2: 2.80136  Sterimol/B3: 5.02251
  Sterimol/B4: 8.46509  Sterimol/L: 19.7878 
 
 Surface and Volume Properties
  Accessible surface: 697.781  Positive charged surface: 451.812  Negative charged surface: 245.968  Volume: 383
  Hydrophobic surface: 535.306  Hydrophilic surface: 162.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.