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COMGENEX-ZINC06713385

 MMsINC code: MMs01192369
Type: Neutral
Formula: C26H26FN3O
SMILES:   Fc1ccc(cc1)C(CC(=O)NCCc1ncccc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H26FN3O/c1-2-30-18-24(22-8-3-4-9-25(22)30)23(19-10-12-20(27)13-11-19)17-26(31)29-16-14-21-7-5-6-15-28-21/h3-13,15,18,23H,2,14,16-17H2,1H3,(H,29,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.512 g/mol  logS: -4.64711  SlogP: 5.34257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990307  Sterimol/B1: 2.76887  Sterimol/B2: 5.77305  Sterimol/B3: 6.05846
  Sterimol/B4: 6.57214  Sterimol/L: 19.5184 
 
 Surface and Volume Properties
  Accessible surface: 728.357  Positive charged surface: 459.859  Negative charged surface: 264.772  Volume: 415.625
  Hydrophobic surface: 658  Hydrophilic surface: 70.357
 
 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: no related molecules available.