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CHEMDIV-ZINC06877378

 MMsINC code: MMs01052714
Type: Ionized
Formula: C22H27ClN3O+
SMILES:   Clc1cc(NC(=O)N2CC(CCC2)C[NH+]2CCc3c(C2)cccc3)ccc1
InChI:   InChI=1/C22H26ClN3O/c23-20-8-3-9-21(13-20)24-22(27)26-11-4-5-17(15-26)14-25-12-10-18-6-1-2-7-19(18)16-25/h1-3,6-9,13,17H,4-5,10-12,14-16H2,(H,24,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9557 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: 0.0666907  Sterimol/B1: 3.38908  Sterimol/B2: 3.55549  Sterimol/B3: 4.86175
  Sterimol/B4: 6.61635  Sterimol/L: 19.5111 
 
 Surface and Volume Properties
  Accessible surface: 676.218  Positive charged surface: 426.099  Negative charged surface: 250.119  Volume: 382.375
  Hydrophobic surface: 624.752  Hydrophilic surface: 51.466
 
 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:


MMs01052713
CHEMDIV-ZINC06877378