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PUBCHEM-ZINC06160658

 MMsINC code: MMs03571923
Type: Neutral
Formula: C19H20N4O3
SMILES:   OCC(NC(=O)C(C)c1ccccc1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H20N4O3/c1-12(13-7-3-2-4-8-13)17(25)20-16(11-24)18(26)23-19-21-14-9-5-6-10-15(14)22-19/h2-10,12,16,24H,11H2,1H3,(H,20,25)(H2,21,22,23,26)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -4.60958  SlogP: 1.7822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487881  Sterimol/B1: 2.16203  Sterimol/B2: 3.25171  Sterimol/B3: 4.82626
  Sterimol/B4: 6.81674  Sterimol/L: 20.208 
 
 Surface and Volume Properties
  Accessible surface: 627.953  Positive charged surface: 385.417  Negative charged surface: 242.536  Volume: 332.625
  Hydrophobic surface: 449.443  Hydrophilic surface: 178.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.