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PUBCHEM-ZINC06694646

 MMsINC code: MMs03842749
Type: Neutral
Formula: C18H18N4O3
SMILES:   OCC(NC(=O)Cc1ccccc1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H18N4O3/c23-11-15(19-16(24)10-12-6-2-1-3-7-12)17(25)22-18-20-13-8-4-5-9-14(13)21-18/h1-9,15,23H,10-11H2,(H,19,24)(H2,20,21,22,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.367 g/mol  logS: -4.40781  SlogP: 1.22117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386205  Sterimol/B1: 2.56989  Sterimol/B2: 3.31932  Sterimol/B3: 4.25413
  Sterimol/B4: 5.34895  Sterimol/L: 20.2196 
 
 Surface and Volume Properties
  Accessible surface: 612.572  Positive charged surface: 379.051  Negative charged surface: 233.521  Volume: 315.5
  Hydrophobic surface: 442.62  Hydrophilic surface: 169.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.