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NCID-ZINC01744561

 MMsINC code: MMs02360322
Type: Neutral
Formula: C20H16N2
SMILES:   n1c2CCCCc2nc2c3c(c4c(c12)cccc4)cccc3
InChI:   InChI=1/C20H16N2/c1-3-9-15-13(7-1)14-8-2-4-10-16(14)20-19(15)21-17-11-5-6-12-18(17)22-20/h1-4,7-10H,5-6,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.362 g/mol  logS: -5.36812  SlogP: 4.81494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182099  Sterimol/B1: 2.93068  Sterimol/B2: 2.98149  Sterimol/B3: 3.2584
  Sterimol/B4: 8.899  Sterimol/L: 13.2975 
 
 Surface and Volume Properties
  Accessible surface: 511.352  Positive charged surface: 307.98  Negative charged surface: 181.23  Volume: 288.375
  Hydrophobic surface: 488.892  Hydrophilic surface: 22.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.