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NCID-ZINC05052041

 MMsINC code: MMs02433670
Type: Neutral
Formula: C22H18N2
SMILES:   N1N=C(CC(=C1c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H18N2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)23-24-22(20)19-14-8-3-9-15-19/h1-15,24H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.4 g/mol  logS: -5.62937  SlogP: 4.9525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654195  Sterimol/B1: 2.2732  Sterimol/B2: 3.34141  Sterimol/B3: 3.74759
  Sterimol/B4: 8.24163  Sterimol/L: 16.0429 
 
 Surface and Volume Properties
  Accessible surface: 560.193  Positive charged surface: 331.685  Negative charged surface: 228.508  Volume: 321
  Hydrophobic surface: 517.952  Hydrophilic surface: 42.241
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.