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CHEMDIV-ZINC00427528

 MMsINC code: MMs00852290
Type: Neutral
Formula: C21H19N3O
SMILES:   Oc1cc(ccc1)-c1nc2n(c1Nc1ccccc1C)C(=CC=C2)C
InChI:   InChI=1/C21H19N3O/c1-14-7-3-4-11-18(14)22-21-20(16-9-6-10-17(25)13-16)23-19-12-5-8-15(2)24(19)21/h3-13,22,25H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -5.04716  SlogP: 5.19532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259545  Sterimol/B1: 2.55254  Sterimol/B2: 2.75027  Sterimol/B3: 6.60643
  Sterimol/B4: 8.43845  Sterimol/L: 13.6694 
 
 Surface and Volume Properties
  Accessible surface: 571.859  Positive charged surface: 331.818  Negative charged surface: 240.04  Volume: 331.125
  Hydrophobic surface: 502.349  Hydrophilic surface: 69.51
 
 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.