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PUBCHEM-ZINC00278207

 MMsINC code: MMs02649364
Type: Neutral
Formula: C19H29ClN2
SMILES:   Clc1ccc(N2CCN(CC2)CC(CCC=C(C)C)C)cc1
InChI:   InChI=1/C19H29ClN2/c1-16(2)5-4-6-17(3)15-21-11-13-22(14-12-21)19-9-7-18(20)8-10-19/h5,7-10,17H,4,6,11-15H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.908 g/mol  logS: -4.67792  SlogP: 4.8445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423693  Sterimol/B1: 2.07906  Sterimol/B2: 3.46037  Sterimol/B3: 5.19234
  Sterimol/B4: 5.20549  Sterimol/L: 20.7514 
 
 Surface and Volume Properties
  Accessible surface: 625.733  Positive charged surface: 411.503  Negative charged surface: 214.23  Volume: 340
  Hydrophobic surface: 579.717  Hydrophilic surface: 46.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02649365
PUBCHEM-ZINC00278207