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PUBCHEM-ZINC06161460

 MMsINC code: MMs03572757
Type: Neutral
Formula: C21H18N4O3
SMILES:   OCC(NC(=O)c1cc2c(cc1)cccc2)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H18N4O3/c26-12-18(20(28)25-21-23-16-7-3-4-8-17(16)24-21)22-19(27)15-10-9-13-5-1-2-6-14(13)11-15/h1-11,18,26H,12H2,(H,22,27)(H2,23,24,25,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -6.22422  SlogP: 2.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256003  Sterimol/B1: 2.98817  Sterimol/B2: 3.06938  Sterimol/B3: 4.29309
  Sterimol/B4: 6.64603  Sterimol/L: 20.9957 
 
 Surface and Volume Properties
  Accessible surface: 647.528  Positive charged surface: 363.274  Negative charged surface: 273.183  Volume: 345.875
  Hydrophobic surface: 480.533  Hydrophilic surface: 166.995
 
 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.