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CHEMDIV-ZINC00246731

 MMsINC code: MMs00845854
Type: Ionized
Formula: C19H28ClN2O+
SMILES:   Clc1ccc(cc1)C([NH+]1CCC(CC1)C)C(=O)NC1CCCC1
InChI:   InChI=1/C19H27ClN2O/c1-14-10-12-22(13-11-14)18(15-6-8-16(20)9-7-15)19(23)21-17-4-2-3-5-17/h6-9,14,17-18H,2-5,10-13H2,1H3,(H,21,23)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.899 g/mol  logS: -4.36409  SlogP: 2.8502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104424  Sterimol/B1: 3.40661  Sterimol/B2: 3.49883  Sterimol/B3: 4.16868
  Sterimol/B4: 9.16072  Sterimol/L: 15.6249 
 
 Surface and Volume Properties
  Accessible surface: 602.192  Positive charged surface: 411.806  Negative charged surface: 190.386  Volume: 346.125
  Hydrophobic surface: 547.306  Hydrophilic surface: 54.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00845853
CHEMDIV-ZINC00246731