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CHEMDIV-ZINC03896472

MMsINC code: MMs00917922

Type: Neutral
Formula: C20H18N4O2
SMILES:   O(C)c1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccc(OC)cc1
InChI:   InChI=1/C20H18N4O2/c1-25-16-7-3-14(4-8-16)19-20(24-12-11-21-13-18(24)23-19)22-15-5-9-17(26-2)10-6-15/h3-13,22H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -4.43149  SlogP: 4.1716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105549  Sterimol/B1: 3.22758  Sterimol/B2: 3.42207  Sterimol/B3: 4.55701
  Sterimol/B4: 9.29267  Sterimol/L: 14.7244 
 
 Surface and Volume Properties
  Accessible surface: 603.75  Positive charged surface: 434.797  Negative charged surface: 168.952  Volume: 333.5
  Hydrophobic surface: 511.898  Hydrophilic surface: 91.852
 
 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.