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NCID-ZINC01760761

 MMsINC code: MMs02367140
Type: Neutral
Formula: C16H20ClN2+
SMILES:   Clc1ccc(cc1)C(N(CC)c1[nH+]cccc1)CC
InChI:   InChI=1/C16H19ClN2/c1-3-15(13-8-10-14(17)11-9-13)19(4-2)16-7-5-6-12-18-16/h5-12,15H,3-4H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.803 g/mol  logS: -3.6994  SlogP: 4.2272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304954  Sterimol/B1: 2.47693  Sterimol/B2: 2.55715  Sterimol/B3: 6.21361
  Sterimol/B4: 7.733  Sterimol/L: 13.8915 
 
 Surface and Volume Properties
  Accessible surface: 517.157  Positive charged surface: 303.576  Negative charged surface: 213.581  Volume: 286
  Hydrophobic surface: 443.934  Hydrophilic surface: 73.223
 
 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


MMs02367141
NCID-ZINC01760761