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COMGENEX-ZINC04799179

 MMsINC code: MMs01162900
Type: Neutral
Formula: C23H30FN5O2
SMILES:   Fc1ccc(cc1)CN(C(=O)c1ncc(nc1)C)CCC(=O)NCCN1CCCCC1
InChI:   InChI=1/C23H30FN5O2/c1-18-15-27-21(16-26-18)23(31)29(17-19-5-7-20(24)8-6-19)13-9-22(30)25-10-14-28-11-3-2-4-12-28/h5-8,15-16H,2-4,9-14,17H2,1H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.524 g/mol  logS: -2.14446  SlogP: 2.82512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594857  Sterimol/B1: 2.34113  Sterimol/B2: 3.22168  Sterimol/B3: 4.48403
  Sterimol/B4: 10.6532  Sterimol/L: 20.0652 
 
 Surface and Volume Properties
  Accessible surface: 739.598  Positive charged surface: 534.949  Negative charged surface: 204.648  Volume: 417.625
  Hydrophobic surface: 651.341  Hydrophilic surface: 88.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01162901
COMGENEX-ZINC04799179