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CHEMDIV-ZINC04921843

 MMsINC code: MMs00967896
Type: Neutral
Formula: C21H19N3O
SMILES:   Oc1ccc(cc1)-c1nc2n(C=CC=C2C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C21H19N3O/c1-14-5-9-17(10-6-14)22-21-19(16-7-11-18(25)12-8-16)23-20-15(2)4-3-13-24(20)21/h3-13,22,25H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -5.0714  SlogP: 5.19532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112341  Sterimol/B1: 2.40814  Sterimol/B2: 4.97599  Sterimol/B3: 5.67233
  Sterimol/B4: 8.58243  Sterimol/L: 14.3285 
 
 Surface and Volume Properties
  Accessible surface: 599.694  Positive charged surface: 357.067  Negative charged surface: 242.627  Volume: 329.25
  Hydrophobic surface: 525.778  Hydrophilic surface: 73.916
 
 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.