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CHEMDIV-ZINC00207765

 MMsINC code: MMs00839893
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.133 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: 0.11888  Sterimol/B1: 2.49416  Sterimol/B2: 2.57332  Sterimol/B3: 5.49275
  Sterimol/B4: 5.99755  Sterimol/L: 16.4078 
 
 Surface and Volume Properties
  Accessible surface: 567.442  Positive charged surface: 409.075  Negative charged surface: 158.366  Volume: 328.75
  Hydrophobic surface: 521.245  Hydrophilic surface: 46.197
 
 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


MMs00839894
CHEMDIV-ZINC00207765