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PUBCHEM-ZINC01467346

 MMsINC code: MMs02810151
Type: Neutral
Formula: C22H18N6O
SMILES:   O=C(Nc1ccccc1)C=1C(n2ncnc2NC=1C)c1cc2c(nccc2)cc1
InChI:   InChI=1/C22H18N6O/c1-14-19(21(29)27-17-7-3-2-4-8-17)20(28-22(26-14)24-13-25-28)16-9-10-18-15(12-16)6-5-11-23-18/h2-13,20H,1H3,(H,27,29)(H,24,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.427 g/mol  logS: -5.36562  SlogP: 3.8494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197204  Sterimol/B1: 2.16442  Sterimol/B2: 3.38831  Sterimol/B3: 4.85792
  Sterimol/B4: 10.9897  Sterimol/L: 15.2157 
 
 Surface and Volume Properties
  Accessible surface: 617.904  Positive charged surface: 376.341  Negative charged surface: 238.092  Volume: 358.875
  Hydrophobic surface: 469.46  Hydrophilic surface: 148.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.