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CHEMBRIDGE-ZINC02855415

 MMsINC code: MMs00727500
Type: Neutral
Formula: C19H20N4O3
SMILES:   O(C)c1ccc(OC)cc1NC(=O)Nc1cc(ccc1)Cn1nccc1
InChI:   InChI=1/C19H20N4O3/c1-25-16-7-8-18(26-2)17(12-16)22-19(24)21-15-6-3-5-14(11-15)13-23-10-4-9-20-23/h3-12H,13H2,1-2H3,(H2,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -3.45076  SlogP: 3.859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371477  Sterimol/B1: 2.56167  Sterimol/B2: 3.14498  Sterimol/B3: 4.22016
  Sterimol/B4: 9.10403  Sterimol/L: 17.8197 
 
 Surface and Volume Properties
  Accessible surface: 638.267  Positive charged surface: 469.409  Negative charged surface: 168.858  Volume: 337.5
  Hydrophobic surface: 527.212  Hydrophilic surface: 111.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.