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ASINEX-ZINC04891783

 MMsINC code: MMs00396088
Type: Ionized
Formula: C17H22NO2+
SMILES:   O(C)c1cc(cc(OC)c1)C[NH2+]Cc1cc(ccc1)C
InChI:   InChI=1/C17H21NO2/c1-13-5-4-6-14(7-13)11-18-12-15-8-16(19-2)10-17(9-15)20-3/h4-10,18H,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.368 g/mol  logS: -3.44357  SlogP: 2.80862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950973  Sterimol/B1: 2.79056  Sterimol/B2: 3.45348  Sterimol/B3: 5.07288
  Sterimol/B4: 6.57719  Sterimol/L: 15.5181 
 
 Surface and Volume Properties
  Accessible surface: 573.804  Positive charged surface: 430.546  Negative charged surface: 143.258  Volume: 292.625
  Hydrophobic surface: 526.64  Hydrophilic surface: 47.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00396087
ASINEX-ZINC04891783