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NCID-ZINC05121128

 MMsINC code: MMs02443333
Type: Tautomer
Formula: C22H30ClN3
SMILES:   Clc1ccc(cc1)\C=C/c1nccc(NC(CCCN(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)/b13-10-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.956 g/mol  logS: -4.34075  SlogP: 5.8278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940467  Sterimol/B1: 2.27816  Sterimol/B2: 2.56903  Sterimol/B3: 6.41246
  Sterimol/B4: 8.02294  Sterimol/L: 18.6804 
 
 Surface and Volume Properties
  Accessible surface: 700.449  Positive charged surface: 459.594  Negative charged surface: 240.855  Volume: 390.75
  Hydrophobic surface: 618.735  Hydrophilic surface: 81.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02443332
NCID-ZINC05121128