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PUBCHEM-ZINC04203520

 MMsINC code: MMs03099688
Type: Neutral
Formula: C11H15ClN2
SMILES:   Clc1cc(ccc1)C1NCCCNC1
InChI:   InChI=1/C11H15ClN2/c12-10-4-1-3-9(7-10)11-8-13-5-2-6-14-11/h1,3-4,7,11,13-14H,2,5-6,8H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.708 g/mol  logS: -1.97722  SlogP: 2.0595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135371  Sterimol/B1: 2.77054  Sterimol/B2: 3.48124  Sterimol/B3: 3.70722
  Sterimol/B4: 6.01206  Sterimol/L: 12.1865 
 
 Surface and Volume Properties
  Accessible surface: 410.043  Positive charged surface: 255.497  Negative charged surface: 154.546  Volume: 207.5
  Hydrophobic surface: 374.067  Hydrophilic surface: 35.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03099689
PUBCHEM-ZINC04203520