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ASINEX-ZINC00185928

 MMsINC code: MMs00087562
Type: Tautomer
Formula: C17H18N2
SMILES:   n1(c2c(cccc2)c(CCN)c1C)-c1ccccc1
InChI:   InChI=1/C17H18N2/c1-13-15(11-12-18)16-9-5-6-10-17(16)19(13)14-7-3-2-4-8-14/h2-10H,11-12,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.345 g/mol  logS: -3.43243  SlogP: 3.44009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906282  Sterimol/B1: 1.98713  Sterimol/B2: 2.54631  Sterimol/B3: 4.07182
  Sterimol/B4: 8.40883  Sterimol/L: 14.0719 
 
 Surface and Volume Properties
  Accessible surface: 497.777  Positive charged surface: 313.057  Negative charged surface: 179.726  Volume: 267.875
  Hydrophobic surface: 427.224  Hydrophilic surface: 70.553
 
 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:


MMs00087561
ASINEX-ZINC00185928