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ASINEX-ZINC04488568

 MMsINC code: MMs00342323
Type: Ionized
Formula: C18H25N2O2+
SMILES:   O1CCN(CC1)CC[NH2+]Cc1c2c(ccc1OC)cccc2
InChI:   InChI=1/C18H24N2O2/c1-21-18-7-6-15-4-2-3-5-16(15)17(18)14-19-8-9-20-10-12-22-13-11-20/h2-7,19H,8-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.41 g/mol  logS: -3.21862  SlogP: 1.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515657  Sterimol/B1: 1.969  Sterimol/B2: 3.28054  Sterimol/B3: 4.25159
  Sterimol/B4: 8.8104  Sterimol/L: 17.0145 
 
 Surface and Volume Properties
  Accessible surface: 582.937  Positive charged surface: 456.142  Negative charged surface: 116.44  Volume: 312.875
  Hydrophobic surface: 545.724  Hydrophilic surface: 37.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00342322
ASINEX-ZINC04488568