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CHEMDIV-ZINC02964665

 MMsINC code: MMs00899059
Type: Ionized
Formula: C18H24ClFN3O3+
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCCC[NH+]2CCOCC2)ccc1F
InChI:   InChI=1/C18H23ClFN3O3/c19-15-11-14(2-3-16(15)20)23-12-13(10-17(23)24)18(25)21-4-1-5-22-6-8-26-9-7-22/h2-3,11,13H,1,4-10,12H2,(H,21,25)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.859 g/mol  logS: -2.83681  SlogP: 0.2534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738005  Sterimol/B1: 3.45633  Sterimol/B2: 3.48943  Sterimol/B3: 5.51735
  Sterimol/B4: 6.80692  Sterimol/L: 17.9818 
 
 Surface and Volume Properties
  Accessible surface: 645.937  Positive charged surface: 430.931  Negative charged surface: 215.006  Volume: 351.375
  Hydrophobic surface: 530.636  Hydrophilic surface: 115.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00899058
CHEMDIV-ZINC02964665