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PUBCHEM-ZINC06382129

 MMsINC code: MMs03696744
Type: Neutral
Formula: C18H26ClN3
SMILES:   Clc1cc(nc2c1cccc2)NC(CCCN(CC)CC)C
InChI:   InChI=1/C18H26ClN3/c1-4-22(5-2)12-8-9-14(3)20-18-13-16(19)15-10-6-7-11-17(15)21-18/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.88 g/mol  logS: -4.09849  SlogP: 4.8106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744859  Sterimol/B1: 3.72483  Sterimol/B2: 4.7263  Sterimol/B3: 5.37969
  Sterimol/B4: 5.88246  Sterimol/L: 17.2837 
 
 Surface and Volume Properties
  Accessible surface: 617.15  Positive charged surface: 392.587  Negative charged surface: 219.279  Volume: 332.25
  Hydrophobic surface: 512.746  Hydrophilic surface: 104.404
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03696745
PUBCHEM-ZINC06382129