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CHEMBRIDGE-ZINC02877649

 MMsINC code: MMs00732456
Type: Ionized
Formula: C20H28ClFN2O+2
SMILES:   Clc1cc(C[NH2+]CC[NH+](CC)CC)c(OCc2ccccc2F)cc1
InChI:   InChI=1/C20H26ClFN2O/c1-3-24(4-2)12-11-23-14-17-13-18(21)9-10-20(17)25-15-16-7-5-6-8-19(16)22/h5-10,13,23H,3-4,11-12,14-15H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.908 g/mol  logS: -4.47646  SlogP: 2.579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605512  Sterimol/B1: 2.99117  Sterimol/B2: 3.9641  Sterimol/B3: 5.39593
  Sterimol/B4: 8.90051  Sterimol/L: 15.3235 
 
 Surface and Volume Properties
  Accessible surface: 633.417  Positive charged surface: 399.498  Negative charged surface: 233.919  Volume: 370.5
  Hydrophobic surface: 553.438  Hydrophilic surface: 79.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00732455
CHEMBRIDGE-ZINC02877649