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CHEMDIV-ZINC00427540

 MMsINC code: MMs00852312
Type: Neutral
Formula: C21H19N3O
SMILES:   Oc1ccc(cc1)-c1nc2n(C=CC=C2C)c1Nc1ccccc1C
InChI:   InChI=1/C21H19N3O/c1-14-6-3-4-8-18(14)22-21-19(16-9-11-17(25)12-10-16)23-20-15(2)7-5-13-24(20)21/h3-13,22,25H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.715 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: 0.145424  Sterimol/B1: 2.27562  Sterimol/B2: 3.81417  Sterimol/B3: 6.14586
  Sterimol/B4: 9.34306  Sterimol/L: 13.0566 
 
 Surface and Volume Properties
  Accessible surface: 590.806  Positive charged surface: 344.739  Negative charged surface: 246.067  Volume: 328.875
  Hydrophobic surface: 525.745  Hydrophilic surface: 65.061
 
 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.