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CHEMDIV-ZINC05043954

 MMsINC code: MMs00982885
Type: Neutral
Formula: C24H32FN3O2
SMILES:   Fc1ccccc1-c1oc(C)c(n1)CN1CCC(CC1)C(=O)NC1CCCCC1C
InChI:   InChI=1/C24H32FN3O2/c1-16-7-3-6-10-21(16)26-23(29)18-11-13-28(14-12-18)15-22-17(2)30-24(27-22)19-8-4-5-9-20(19)25/h4-5,8-9,16,18,21H,3,6-7,10-15H2,1-2H3,(H,26,29)/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.537 g/mol  logS: -5.67215  SlogP: 4.96242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818111  Sterimol/B1: 2.3852  Sterimol/B2: 2.85048  Sterimol/B3: 6.59357
  Sterimol/B4: 7.49323  Sterimol/L: 19.4362 
 
 Surface and Volume Properties
  Accessible surface: 727.186  Positive charged surface: 509.34  Negative charged surface: 217.845  Volume: 411.625
  Hydrophobic surface: 646.218  Hydrophilic surface: 80.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00982886
CHEMDIV-ZINC05043954