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NCID-ZINC01684181

 MMsINC code: MMs02317663
Type: Ionized
Formula: C20H26ClN2O2+
SMILES:   Clc1cc(N2CC[NH+](CC2)CCc2cc(OC)c(OC)cc2)ccc1
InChI:   InChI=1/C20H25ClN2O2/c1-24-19-7-6-16(14-20(19)25-2)8-9-22-10-12-23(13-11-22)18-5-3-4-17(21)15-18/h3-7,14-15H,8-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.893 g/mol  logS: -3.99905  SlogP: 2.30477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385924  Sterimol/B1: 2.51086  Sterimol/B2: 3.05741  Sterimol/B3: 4.53721
  Sterimol/B4: 6.67958  Sterimol/L: 20.7329 
 
 Surface and Volume Properties
  Accessible surface: 660.452  Positive charged surface: 475.383  Negative charged surface: 185.068  Volume: 362.875
  Hydrophobic surface: 611.505  Hydrophilic surface: 48.947
 
 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:


MMs02317662
NCID-ZINC01684181