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PUBCHEM-ZINC03893172

 MMsINC code: MMs03083531
Type: Neutral
Formula: C19H20N4O4
SMILES:   O(C)c1ccc(OC)cc1C1NC(=O)NC(C)=C1C(=O)Nc1ncccc1
InChI:   InChI=1/C19H20N4O4/c1-11-16(18(24)22-15-6-4-5-9-20-15)17(23-19(25)21-11)13-10-12(26-2)7-8-14(13)27-3/h4-10,17H,1-3H3,(H,20,22,24)(H2,21,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.393 g/mol  logS: -3.2597  SlogP: 2.4609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245855  Sterimol/B1: 2.42082  Sterimol/B2: 2.67166  Sterimol/B3: 5.97686
  Sterimol/B4: 8.41201  Sterimol/L: 14.0498 
 
 Surface and Volume Properties
  Accessible surface: 579.953  Positive charged surface: 405.105  Negative charged surface: 174.848  Volume: 338.875
  Hydrophobic surface: 440.839  Hydrophilic surface: 139.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.