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CHEMDIV-ZINC04734095

 MMsINC code: MMs00946160
Type: Neutral
Formula: C20H18N4O
SMILES:   Oc1ccc(cc1)-c1nc2n(C=CC=N2)c1Nc1c(cccc1C)C
InChI:   InChI=1/C20H18N4O/c1-13-5-3-6-14(2)17(13)22-19-18(15-7-9-16(25)10-8-15)23-20-21-11-4-12-24(19)20/h3-12,22,25H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -5.34885  SlogP: 4.80274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186952  Sterimol/B1: 2.35715  Sterimol/B2: 2.4748  Sterimol/B3: 7.16881
  Sterimol/B4: 8.1485  Sterimol/L: 14.7547 
 
 Surface and Volume Properties
  Accessible surface: 561.773  Positive charged surface: 341.622  Negative charged surface: 220.152  Volume: 323.625
  Hydrophobic surface: 432.352  Hydrophilic surface: 129.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.