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PUBCHEM-ZINC00513246

MMsINC code: MMs02696937

Type: Neutral
Formula: C21H19N3
SMILES:   n1c2c(n(Cc3ccccc3)c1Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C21H19N3/c1-16-11-13-18(14-12-16)22-21-23-19-9-5-6-10-20(19)24(21)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.7371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.404 g/mol  logS: -6.16247  SlogP: 5.40302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101826  Sterimol/B1: 3.01821  Sterimol/B2: 4.44098  Sterimol/B3: 5.91271
  Sterimol/B4: 6.55997  Sterimol/L: 15.0869 
 
 Surface and Volume Properties
  Accessible surface: 582.562  Positive charged surface: 335.57  Negative charged surface: 246.992  Volume: 324.25
  Hydrophobic surface: 548.237  Hydrophilic surface: 34.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.