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CHEMDIV-ZINC00246717

 MMsINC code: MMs00845848
Type: Ionized
Formula: C18H27ClN3O+
SMILES:   Clc1ccc(cc1)C(N1CC[NH+](CC1)C)C(=O)NC1CCCC1
InChI:   InChI=1/C18H26ClN3O/c1-21-10-12-22(13-11-21)17(14-6-8-15(19)9-7-14)18(23)20-16-4-2-3-5-16/h6-9,16-17H,2-5,10-13H2,1H3,(H,20,23)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.887 g/mol  logS: -3.14145  SlogP: 1.3657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118105  Sterimol/B1: 2.55919  Sterimol/B2: 3.53059  Sterimol/B3: 3.78279
  Sterimol/B4: 11.1466  Sterimol/L: 14.6049 
 
 Surface and Volume Properties
  Accessible surface: 607.057  Positive charged surface: 435.029  Negative charged surface: 172.027  Volume: 340.5
  Hydrophobic surface: 537.504  Hydrophilic surface: 69.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00845847
CHEMDIV-ZINC00246717