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CHEMDIV-ZINC00207632

 MMsINC code: MMs00839851
Type: Ionized
Formula: C18H26ClN2O2+
SMILES:   Clc1cc(ccc1)C(=O)N1CCC([NH+]2CC(OC(C2)C)C)CC1
InChI:   InChI=1/C18H25ClN2O2/c1-13-11-21(12-14(2)23-13)17-6-8-20(9-7-17)18(22)15-4-3-5-16(19)10-15/h3-5,10,13-14,17H,6-9,11-12H2,1-2H3/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.871 g/mol  logS: -3.53109  SlogP: 1.6367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816571  Sterimol/B1: 3.44823  Sterimol/B2: 4.04527  Sterimol/B3: 4.20313
  Sterimol/B4: 6.02107  Sterimol/L: 17.2687 
 
 Surface and Volume Properties
  Accessible surface: 594.341  Positive charged surface: 388.406  Negative charged surface: 205.935  Volume: 335.375
  Hydrophobic surface: 504.648  Hydrophilic surface: 89.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00839850
CHEMDIV-ZINC00207632