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CHEMBRIDGE-ZINC04700187

 MMsINC code: MMs00777789
Type: Ionized
Formula: C17H22NO2+
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C[NH2+]CCOC
InChI:   InChI=1/C17H21NO2/c1-19-11-10-18-13-16-8-5-9-17(12-16)20-14-15-6-3-2-4-7-15/h2-9,12,18H,10-11,13-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.368 g/mol  logS: -3.06191  SlogP: 2.5082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720864  Sterimol/B1: 2.2163  Sterimol/B2: 2.57557  Sterimol/B3: 4.71975
  Sterimol/B4: 8.65441  Sterimol/L: 16.236 
 
 Surface and Volume Properties
  Accessible surface: 590.291  Positive charged surface: 430.452  Negative charged surface: 159.84  Volume: 293.625
  Hydrophobic surface: 547.784  Hydrophilic surface: 42.507
 
 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:


MMs00777788
CHEMBRIDGE-ZINC04700187