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ASINEX-ZINC00247113

 MMsINC code: MMs00098702
Type: Neutral
Formula: C17H23N2+
SMILES:   [NH+](Cc1ccc(cc1)CC)(CCc1ncccc1)C
InChI:   InChI=1/C17H22N2/c1-3-15-7-9-16(10-8-15)14-19(2)13-11-17-6-4-5-12-18-17/h4-10,12H,3,11,13-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.385 g/mol  logS: -2.94523  SlogP: 2.16774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576907  Sterimol/B1: 3.06851  Sterimol/B2: 3.25268  Sterimol/B3: 4.43803
  Sterimol/B4: 4.66625  Sterimol/L: 18.7193 
 
 Surface and Volume Properties
  Accessible surface: 552.053  Positive charged surface: 409.493  Negative charged surface: 142.559  Volume: 287.875
  Hydrophobic surface: 494.203  Hydrophilic surface: 57.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00098703
ASINEX-ZINC00247113