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COMGENEX-ZINC06838663

 MMsINC code: MMs01216631
Type: Neutral
Formula: C23H26FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCN1CCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26FN3O/c24-18-7-5-6-17(14-18)20(21-16-26-22-9-2-1-8-19(21)22)15-23(28)25-10-13-27-11-3-4-12-27/h1-2,5-9,14,16,20,26H,3-4,10-13,15H2,(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.479 g/mol  logS: -4.15201  SlogP: 4.041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862464  Sterimol/B1: 2.17801  Sterimol/B2: 2.87744  Sterimol/B3: 5.49474
  Sterimol/B4: 9.64171  Sterimol/L: 18.7296 
 
 Surface and Volume Properties
  Accessible surface: 686.18  Positive charged surface: 452.954  Negative charged surface: 228.51  Volume: 376.625
  Hydrophobic surface: 606.468  Hydrophilic surface: 79.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01216632
COMGENEX-ZINC06838663