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CHEMDIV-ZINC04885718

 MMsINC code: MMs00961299
Type: Ionized
Formula: C22H27FN3O2+
SMILES:   Fc1ccc(N2CC[NH+](CC2)CC(O)c2cc3CCN(c3cc2)C(=O)C)cc1
InChI:   InChI=1/C22H26FN3O2/c1-16(27)26-9-8-17-14-18(2-7-21(17)26)22(28)15-24-10-12-25(13-11-24)20-5-3-19(23)4-6-20/h2-7,14,22,28H,8-13,15H2,1H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.475 g/mol  logS: -3.4823  SlogP: 1.26867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030921  Sterimol/B1: 2.89271  Sterimol/B2: 3.28184  Sterimol/B3: 3.84027
  Sterimol/B4: 5.63533  Sterimol/L: 21.7627 
 
 Surface and Volume Properties
  Accessible surface: 672.008  Positive charged surface: 461.115  Negative charged surface: 210.893  Volume: 377.75
  Hydrophobic surface: 573.657  Hydrophilic surface: 98.351
 
 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:


MMs00961298
CHEMDIV-ZINC04885718