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ASINEX-ZINC04942794

 MMsINC code: MMs00407086
Type: Tautomer
Formula: C17H20N2
SMILES:   n1(c2c(cc(cc2)CNCC)c2c1cccc2)CC
InChI:   InChI=1/C17H20N2/c1-3-18-12-13-9-10-17-15(11-13)14-7-5-6-8-16(14)19(17)4-2/h5-11,18H,3-4,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.361 g/mol  logS: -3.81039  SlogP: 4.4567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490692  Sterimol/B1: 2.17831  Sterimol/B2: 4.32152  Sterimol/B3: 5.18675
  Sterimol/B4: 5.46002  Sterimol/L: 15.2081 
 
 Surface and Volume Properties
  Accessible surface: 523.66  Positive charged surface: 342.263  Negative charged surface: 170.954  Volume: 275.125
  Hydrophobic surface: 454.671  Hydrophilic surface: 68.989
 
 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:


MMs00407085
ASINEX-ZINC04942794