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ANALYTICONDISCOVERY-ZINC03841274

 MMsINC code: MMs00028070
Type: Neutral
Formula: C19H18N4O3
SMILES:   O=C1N(c2ccccc2)C(=O)N2C1CC(NC(=O)c1cccnc1)CC2
InChI:   InChI=1/C19H18N4O3/c24-17(13-5-4-9-20-12-13)21-14-8-10-22-16(11-14)18(25)23(19(22)26)15-6-2-1-3-7-15/h1-7,9,12,14,16H,8,10-11H2,(H,21,24)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -2.98707  SlogP: 1.8112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740138  Sterimol/B1: 3.35969  Sterimol/B2: 3.5702  Sterimol/B3: 4.35277
  Sterimol/B4: 5.37807  Sterimol/L: 18.6607 
 
 Surface and Volume Properties
  Accessible surface: 579.602  Positive charged surface: 362.903  Negative charged surface: 216.699  Volume: 323.125
  Hydrophobic surface: 468.856  Hydrophilic surface: 110.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.