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ASINEX-ZINC02981388

 MMsINC code: MMs00282659
Type: Tautomer
Formula: C16H22N2
SMILES:   n1c2c(cccc2)c(N)c(CCC)c1CCCC
InChI:   InChI=1/C16H22N2/c1-3-5-10-14-12(8-4-2)16(17)13-9-6-7-11-15(13)18-14/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -4.43081  SlogP: 4.11204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952643  Sterimol/B1: 2.36758  Sterimol/B2: 2.43938  Sterimol/B3: 4.26993
  Sterimol/B4: 8.24194  Sterimol/L: 14.2693 
 
 Surface and Volume Properties
  Accessible surface: 505.357  Positive charged surface: 340.577  Negative charged surface: 159.602  Volume: 266.75
  Hydrophobic surface: 408.548  Hydrophilic surface: 96.809
 
 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:


MMs00282658
ASINEX-ZINC02981388