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IBS-ZINC01776432

 MMsINC code: MMs01774181
Type: Neutral
Formula: C24H28FNO2
SMILES:   Fc1ccc(cc1)C(CCNCc1ccc(OC(C)(C)C)cc1)c1occc1
InChI:   InChI=1/C24H28FNO2/c1-24(2,3)28-21-12-6-18(7-13-21)17-26-15-14-22(23-5-4-16-27-23)19-8-10-20(25)11-9-19/h4-13,16,22,26H,14-15,17H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.491 g/mol  logS: -5.87754  SlogP: 6.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788959  Sterimol/B1: 2.66547  Sterimol/B2: 4.22028  Sterimol/B3: 6.28503
  Sterimol/B4: 7.05101  Sterimol/L: 19.2902 
 
 Surface and Volume Properties
  Accessible surface: 707.286  Positive charged surface: 429.073  Negative charged surface: 278.214  Volume: 389.375
  Hydrophobic surface: 625.98  Hydrophilic surface: 81.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01774182
IBS-ZINC01776432