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CHEMBRIDGE-ZINC02822034

 MMsINC code: MMs00719005
Type: Ionized
Formula: C20H28NO2+
SMILES:   O(CCCC[NH+](Cc1ccccc1)C)c1cc(OCC)ccc1
InChI:   InChI=1/C20H27NO2/c1-3-22-19-12-9-13-20(16-19)23-15-8-7-14-21(2)17-18-10-5-4-6-11-18/h4-6,9-13,16H,3,7-8,14-15,17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.449 g/mol  logS: -3.85779  SlogP: 3.2256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298507  Sterimol/B1: 2.2865  Sterimol/B2: 3.45858  Sterimol/B3: 4.463
  Sterimol/B4: 6.15143  Sterimol/L: 22.9109 
 
 Surface and Volume Properties
  Accessible surface: 664.667  Positive charged surface: 480.563  Negative charged surface: 184.104  Volume: 349
  Hydrophobic surface: 600.126  Hydrophilic surface: 64.541
 
 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:


MMs00719004
CHEMBRIDGE-ZINC02822034