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PUBCHEM-ZINC06230344

 MMsINC code: MMs03625291
Type: Neutral
Formula: C21H18N4O3
SMILES:   o1cccc1-c1nc(n(n1)C(=O)c1ccc(OC)cc1)NCc1ccccc1
InChI:   InChI=1/C21H18N4O3/c1-27-17-11-9-16(10-12-17)20(26)25-21(22-14-15-6-3-2-4-7-15)23-19(24-25)18-8-5-13-28-18/h2-13H,14H2,1H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=118.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -6.50219  SlogP: 4.1137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330185  Sterimol/B1: 3.58474  Sterimol/B2: 3.64875  Sterimol/B3: 3.93909
  Sterimol/B4: 10.5139  Sterimol/L: 18.3815 
 
 Surface and Volume Properties
  Accessible surface: 665.331  Positive charged surface: 386.689  Negative charged surface: 278.642  Volume: 351.625
  Hydrophobic surface: 564.123  Hydrophilic surface: 101.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.