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CHEMDIV-ZINC00207769

 MMsINC code: MMs00839895
Type: Neutral
Formula: C18H29ClN2+2
SMILES:   Clc1ccccc1C[NH+]1CCC([NH+]2CC(CCC2)C)CC1
InChI:   InChI=1/C18H27ClN2/c1-15-5-4-10-21(13-15)17-8-11-20(12-9-17)14-16-6-2-3-7-18(16)19/h2-3,6-7,15,17H,4-5,8-14H2,1H3/p+2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.897 g/mol  logS: -3.34803  SlogP: 1.4685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743005  Sterimol/B1: 2.97003  Sterimol/B2: 3.17916  Sterimol/B3: 4.58053
  Sterimol/B4: 5.5466  Sterimol/L: 17.1682 
 
 Surface and Volume Properties
  Accessible surface: 569.851  Positive charged surface: 412.139  Negative charged surface: 157.712  Volume: 329.375
  Hydrophobic surface: 522.537  Hydrophilic surface: 47.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00839896
CHEMDIV-ZINC00207769