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CHEMBRIDGE-ZINC02177970

 MMsINC code: MMs00703487
Type: Ionized
Formula: C22H22BrFNO+
SMILES:   Brc1cc(C[NH2+]C(C)c2ccccc2)c(OCc2ccc(F)cc2)cc1
InChI:   InChI=1/C22H21BrFNO/c1-16(18-5-3-2-4-6-18)25-14-19-13-20(23)9-12-22(19)26-15-17-7-10-21(24)11-8-17/h2-13,16,25H,14-15H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.326 g/mol  logS: -6.39975  SlogP: 5.6201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219003  Sterimol/B1: 2.21364  Sterimol/B2: 4.46992  Sterimol/B3: 6.23988
  Sterimol/B4: 6.67134  Sterimol/L: 15.3433 
 
 Surface and Volume Properties
  Accessible surface: 614.764  Positive charged surface: 312.348  Negative charged surface: 302.415  Volume: 376
  Hydrophobic surface: 579.203  Hydrophilic surface: 35.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00703486
CHEMBRIDGE-ZINC02177970