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COMGENEX-ZINC06723421

 MMsINC code: MMs01194115
Type: Neutral
Formula: C23H31FN4O2
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)C1CCCC1)CCN1CCOCC1
InChI:   InChI=1/C23H31FN4O2/c24-21-7-3-4-19(16-21)17-27-9-8-25-22(27)18-28(23(29)20-5-1-2-6-20)11-10-26-12-14-30-15-13-26/h3-4,7-9,16,20H,1-2,5-6,10-15,17-18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.525 g/mol  logS: -3.34662  SlogP: 3.4543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202566  Sterimol/B1: 2.79189  Sterimol/B2: 4.74097  Sterimol/B3: 5.38528
  Sterimol/B4: 11.3594  Sterimol/L: 14.4542 
 
 Surface and Volume Properties
  Accessible surface: 669.007  Positive charged surface: 490.875  Negative charged surface: 178.132  Volume: 408.375
  Hydrophobic surface: 612.277  Hydrophilic surface: 56.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01194116
COMGENEX-ZINC06723421