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PUBCHEM-ZINC04117498

 MMsINC code: MMs03092759
Type: Neutral
Formula: C19H21N3O3
SMILES:   O(CC(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1cccnc1)C)C
InChI:   InChI=1/C19H21N3O3/c1-14(13-25-2)21-19(24)17(11-15-7-6-10-20-12-15)22-18(23)16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3,(H,21,24)(H,22,23)/b17-11-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -3.25456  SlogP: 2.0036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596158  Sterimol/B1: 2.02202  Sterimol/B2: 3.03987  Sterimol/B3: 4.87063
  Sterimol/B4: 8.78912  Sterimol/L: 17.0217 
 
 Surface and Volume Properties
  Accessible surface: 619.061  Positive charged surface: 426.723  Negative charged surface: 192.337  Volume: 334
  Hydrophobic surface: 526.115  Hydrophilic surface: 92.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.