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CHEMDIV-ZINC06877381

 MMsINC code: MMs01052720
Type: Ionized
Formula: C22H27ClN3O+
SMILES:   Clc1ccc(NC(=O)N2CC(CCC2)C[NH+]2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C22H26ClN3O/c23-20-7-9-21(10-8-20)24-22(27)26-12-3-4-17(15-26)14-25-13-11-18-5-1-2-6-19(18)16-25/h1-2,5-10,17H,3-4,11-16H2,(H,24,27)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.931 g/mol  logS: -4.51047  SlogP: 3.49147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689552  Sterimol/B1: 2.56321  Sterimol/B2: 3.3212  Sterimol/B3: 4.02695
  Sterimol/B4: 9.43711  Sterimol/L: 17.4195 
 
 Surface and Volume Properties
  Accessible surface: 676.282  Positive charged surface: 422.087  Negative charged surface: 254.195  Volume: 382.25
  Hydrophobic surface: 629.233  Hydrophilic surface: 47.049
 
 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:


MMs01052719
CHEMDIV-ZINC06877381