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ASINEX-ZINC04942802

 MMsINC code: MMs00407102
Type: Tautomer
Formula: C18H20N2
SMILES:   n1(c2c(cc(cc2)CNC2CC2)c2c1cccc2)CC
InChI:   InChI=1/C18H20N2/c1-2-20-17-6-4-3-5-15(17)16-11-13(7-10-18(16)20)12-19-14-8-9-14/h3-7,10-11,14,19H,2,8-9,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -4.03556  SlogP: 4.5992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585543  Sterimol/B1: 2.37807  Sterimol/B2: 2.4168  Sterimol/B3: 4.44457
  Sterimol/B4: 8.31751  Sterimol/L: 15.4472 
 
 Surface and Volume Properties
  Accessible surface: 541.76  Positive charged surface: 339.092  Negative charged surface: 191.016  Volume: 285.625
  Hydrophobic surface: 456.789  Hydrophilic surface: 84.971
 
 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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Parent related molecule:


MMs00407101
ASINEX-ZINC04942802