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ASINEX-ZINC03176041

 MMsINC code: MMs00287697
Type: Tautomer
Formula: C17H22N2
SMILES:   [nH]1c2c(CCN3CC(CCC23C)C)c2c1cccc2
InChI:   InChI=1/C17H22N2/c1-12-7-9-17(2)16-14(8-10-19(17)11-12)13-5-3-4-6-15(13)18-16/h3-6,12,18H,7-11H2,1-2H3/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -3.16615  SlogP: 3.98257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146325  Sterimol/B1: 2.05059  Sterimol/B2: 4.30725  Sterimol/B3: 4.35755
  Sterimol/B4: 6.00281  Sterimol/L: 13.6629 
 
 Surface and Volume Properties
  Accessible surface: 473.318  Positive charged surface: 335.062  Negative charged surface: 132.851  Volume: 268.5
  Hydrophobic surface: 424.112  Hydrophilic surface: 49.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00287696
ASINEX-ZINC03176041