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ASINEX-ZINC00938177

 MMsINC code: MMs00226327
Type: Ionized
Formula: C16H23N2O+
SMILES:   OC(Cn1c2c(cccc2)cc1)C[NH+]1CCCCC1
InChI:   InChI=1/C16H22N2O/c19-15(12-17-9-4-1-5-10-17)13-18-11-8-14-6-2-3-7-16(14)18/h2-3,6-8,11,15,19H,1,4-5,9-10,12-13H2/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.373 g/mol  logS: -1.9939  SlogP: 1.3374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880326  Sterimol/B1: 2.82391  Sterimol/B2: 3.38282  Sterimol/B3: 3.74376
  Sterimol/B4: 6.33889  Sterimol/L: 14.898 
 
 Surface and Volume Properties
  Accessible surface: 517.3  Positive charged surface: 370.387  Negative charged surface: 141.442  Volume: 279.25
  Hydrophobic surface: 458.334  Hydrophilic surface: 58.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00226326
ASINEX-ZINC00938177