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CHEMDIV-ZINC05545671

 MMsINC code: MMs00996562
Type: Tautomer
Formula: C19H22N2
SMILES:   n1c2c(n(CCC(C)C)c1-c1cc(ccc1)C)cccc2
InChI:   InChI=1/C19H22N2/c1-14(2)11-12-21-18-10-5-4-9-17(18)20-19(21)16-8-6-7-15(3)13-16/h4-10,13-14H,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -6.41759  SlogP: 5.32422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598855  Sterimol/B1: 3.1019  Sterimol/B2: 3.29682  Sterimol/B3: 4.73141
  Sterimol/B4: 8.00632  Sterimol/L: 14.0854 
 
 Surface and Volume Properties
  Accessible surface: 536.43  Positive charged surface: 328.993  Negative charged surface: 207.436  Volume: 301.625
  Hydrophobic surface: 480.322  Hydrophilic surface: 56.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00996561
CHEMDIV-ZINC05545671