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PUBCHEM-ZINC02435830

MMsINC code: MMs02887635

Type: Neutral
Formula: C22H18N4O2
SMILES:   Oc1nc2c(cc1CN(C(=O)c1ncccc1)Cc1cccnc1)cccc2
InChI:   InChI=1/C22H18N4O2/c27-21-18(12-17-7-1-2-8-19(17)25-21)15-26(14-16-6-5-10-23-13-16)22(28)20-9-3-4-11-24-20/h1-13H,14-15H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=143.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -3.13531  SlogP: 4.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819537  Sterimol/B1: 3.22056  Sterimol/B2: 4.13065  Sterimol/B3: 4.6804
  Sterimol/B4: 7.50574  Sterimol/L: 16.3531 
 
 Surface and Volume Properties
  Accessible surface: 588.551  Positive charged surface: 363.619  Negative charged surface: 219.757  Volume: 350.125
  Hydrophobic surface: 470.211  Hydrophilic surface: 118.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.