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PUBCHEM-ZINC06756721

 MMsINC code: MMs03852534
Type: Neutral
Formula: C19H18N4O3
SMILES:   OCC(NC(=O)Cc1ccncc1)C(=O)Nc1cc2c(nccc2)cc1
InChI:   InChI=1/C19H18N4O3/c24-12-17(23-18(25)10-13-5-8-20-9-6-13)19(26)22-15-3-4-16-14(11-15)2-1-7-21-16/h1-9,11,17,24H,10,12H2,(H,22,26)(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -2.71677  SlogP: 1.28807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318961  Sterimol/B1: 2.49634  Sterimol/B2: 3.03017  Sterimol/B3: 3.76322
  Sterimol/B4: 7.24258  Sterimol/L: 19.4525 
 
 Surface and Volume Properties
  Accessible surface: 624.266  Positive charged surface: 437.694  Negative charged surface: 181.387  Volume: 326.5
  Hydrophobic surface: 474.967  Hydrophilic surface: 149.299
 
 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.