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IBS-ZINC02450316

 MMsINC code: MMs01868270
Type: Neutral
Formula: C24H25ClFNO
SMILES:   Clc1ccc(cc1)C(NCCC(c1ccc(OC)cc1)c1ccc(F)cc1)C
InChI:   InChI=1/C24H25ClFNO/c1-17(18-3-9-21(25)10-4-18)27-16-15-24(19-5-11-22(26)12-6-19)20-7-13-23(28-2)14-8-20/h3-14,17,24,27H,15-16H2,1-2H3/t17-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.921 g/mol  logS: -6.20584  SlogP: 6.456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13777  Sterimol/B1: 2.09094  Sterimol/B2: 4.99434  Sterimol/B3: 6.74705
  Sterimol/B4: 7.18585  Sterimol/L: 18.7619 
 
 Surface and Volume Properties
  Accessible surface: 702.536  Positive charged surface: 399.722  Negative charged surface: 302.814  Volume: 391.875
  Hydrophobic surface: 660.024  Hydrophilic surface: 42.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01868271
IBS-ZINC02450316