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IBS-ZINC06661521

 MMsINC code: MMs01961950
Type: Neutral
Formula: C17H29ClN2
SMILES:   Clc1ccc(cc1)C(C(C)C)CCNCCCN(C)C
InChI:   InChI=1/C17H29ClN2/c1-14(2)17(15-6-8-16(18)9-7-15)10-12-19-11-5-13-20(3)4/h6-9,14,17,19H,5,10-13H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.886 g/mol  logS: -3.76823  SlogP: 4.011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694569  Sterimol/B1: 2.05767  Sterimol/B2: 3.745  Sterimol/B3: 3.76121
  Sterimol/B4: 10.206  Sterimol/L: 16.9416 
 
 Surface and Volume Properties
  Accessible surface: 603.573  Positive charged surface: 440.534  Negative charged surface: 163.039  Volume: 324.25
  Hydrophobic surface: 542.931  Hydrophilic surface: 60.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01961951
IBS-ZINC06661521