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CHEMBRIDGE-ZINC04744305

 MMsINC code: MMs00782383
Type: Neutral
Formula: C19H27ClN2O
SMILES:   Clc1cc(ccc1)C(=O)N1CCC(N2CC(CC(C2)C)C)CC1
InChI:   InChI=1/C19H27ClN2O/c1-14-10-15(2)13-22(12-14)18-6-8-21(9-7-18)19(23)16-4-3-5-17(20)11-16/h3-5,11,14-15,18H,6-10,12-13H2,1-2H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.891 g/mol  logS: -3.76727  SlogP: 3.9225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939244  Sterimol/B1: 2.2875  Sterimol/B2: 3.42189  Sterimol/B3: 5.38505
  Sterimol/B4: 6.24437  Sterimol/L: 15.5508 
 
 Surface and Volume Properties
  Accessible surface: 585.363  Positive charged surface: 379.436  Negative charged surface: 205.927  Volume: 335.25
  Hydrophobic surface: 513.616  Hydrophilic surface: 71.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00782384
CHEMBRIDGE-ZINC04744305