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ENAMINE-ZINC03376651

 MMsINC code: MMs01404433
Type: Ionized
Formula: C21H26ClN2O2+
SMILES:   Clc1ccc(cc1)CC(=O)NCC([NH+]1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H25ClN2O2/c1-26-19-10-6-17(7-11-19)20(24-12-2-3-13-24)15-23-21(25)14-16-4-8-18(22)9-5-16/h4-11,20H,2-3,12-15H2,1H3,(H,23,25)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.904 g/mol  logS: -4.57093  SlogP: 2.52277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970152  Sterimol/B1: 2.35401  Sterimol/B2: 3.37394  Sterimol/B3: 4.42603
  Sterimol/B4: 11.369  Sterimol/L: 17.0573 
 
 Surface and Volume Properties
  Accessible surface: 668.606  Positive charged surface: 451.455  Negative charged surface: 217.151  Volume: 373.5
  Hydrophobic surface: 612.135  Hydrophilic surface: 56.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs01404432
ENAMINE-ZINC03376651