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ASINEX-ZINC00784584

 MMsINC code: MMs00163157
Type: Tautomer
Formula: C17H23N3
SMILES:   n1cc(ccc1)CNCc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C17H23N3/c1-3-20(4-2)17-9-7-15(8-10-17)12-19-14-16-6-5-11-18-13-16/h5-11,13,19H,3-4,12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.392 g/mol  logS: -2.21697  SlogP: 3.7504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091168  Sterimol/B1: 2.15047  Sterimol/B2: 3.7175  Sterimol/B3: 4.506
  Sterimol/B4: 6.70529  Sterimol/L: 16.199 
 
 Surface and Volume Properties
  Accessible surface: 561.065  Positive charged surface: 408.242  Negative charged surface: 152.824  Volume: 296.375
  Hydrophobic surface: 461.045  Hydrophilic surface: 100.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00163156
ASINEX-ZINC00784584