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PUBCHEM-ZINC00717558

 MMsINC code: MMs02732723
Type: Neutral
Formula: C22H26F2N2
SMILES:   Fc1ccc(cc1)C1CCCN(c2c1ccc(F)c2)CCN1CCCC1
InChI:   InChI=1/C22H26F2N2/c23-18-7-5-17(6-8-18)20-4-3-13-26(15-14-25-11-1-2-12-25)22-16-19(24)9-10-21(20)22/h5-10,16,20H,1-4,11-15H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.46 g/mol  logS: -4.58239  SlogP: 4.7927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197939  Sterimol/B1: 4.26872  Sterimol/B2: 4.78579  Sterimol/B3: 5.14579
  Sterimol/B4: 6.66387  Sterimol/L: 15.2208 
 
 Surface and Volume Properties
  Accessible surface: 604.462  Positive charged surface: 399.893  Negative charged surface: 204.569  Volume: 350.125
  Hydrophobic surface: 590.8  Hydrophilic surface: 13.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02732724
PUBCHEM-ZINC00717558