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NCID-ZINC05121126

 MMsINC code: MMs02443331
Type: Ionized
Formula: C22H31ClN3+
SMILES:   Clc1ccc(cc1)\C=C/c1nccc(NC(CCC[NH+](CC)CC)C)c1
InChI:   InChI=1/C22H30ClN3/c1-4-26(5-2)16-6-7-18(3)25-22-14-15-24-21(17-22)13-10-19-8-11-20(23)12-9-19/h8-15,17-18H,4-7,16H2,1-3H3,(H,24,25)/p+1/b13-10-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.964 g/mol  logS: -4.31636  SlogP: 4.4107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095733  Sterimol/B1: 2.07534  Sterimol/B2: 3.79726  Sterimol/B3: 6.0264
  Sterimol/B4: 9.57345  Sterimol/L: 18.4386 
 
 Surface and Volume Properties
  Accessible surface: 728.948  Positive charged surface: 493.449  Negative charged surface: 235.498  Volume: 400.625
  Hydrophobic surface: 635.292  Hydrophilic surface: 93.656
 
 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:


MMs02443329
NCID-ZINC05121126