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CHEMDIV-ZINC03911559

 MMsINC code: MMs00920936
Type: Neutral
Formula: C21H19N3O
SMILES:   Oc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1Nc1ccccc1C
InChI:   InChI=1/C21H19N3O/c1-14-7-12-19-23-20(16-8-10-17(25)11-9-16)21(24(19)13-14)22-18-6-4-3-5-15(18)2/h3-13,22,25H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -4.75795  SlogP: 5.19532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171166  Sterimol/B1: 3.17913  Sterimol/B2: 5.26822  Sterimol/B3: 5.43089
  Sterimol/B4: 6.57753  Sterimol/L: 15.4429 
 
 Surface and Volume Properties
  Accessible surface: 592.503  Positive charged surface: 344.159  Negative charged surface: 248.344  Volume: 331.125
  Hydrophobic surface: 522.165  Hydrophilic surface: 70.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.