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CHEMSTAR-ZINC03163579

 MMsINC code: MMs01085165
Type: Neutral
Formula: C11H16ClN2+
SMILES:   Clc1ccc(cc1)C(=[NH2+])N(CC)CC
InChI:   InChI=1/C11H15ClN2/c1-3-14(4-2)11(13)9-5-7-10(12)8-6-9/h5-8,13H,3-4H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.716 g/mol  logS: -2.9901  SlogP: 1.1875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198422  Sterimol/B1: 2.46619  Sterimol/B2: 2.95604  Sterimol/B3: 4.06541
  Sterimol/B4: 5.97635  Sterimol/L: 13.3909 
 
 Surface and Volume Properties
  Accessible surface: 432.337  Positive charged surface: 267.127  Negative charged surface: 165.21  Volume: 218
  Hydrophobic surface: 332.176  Hydrophilic surface: 100.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01085166
CHEMSTAR-ZINC03163579