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COMGENEX-ZINC04976716

 MMsINC code: MMs01172005
Type: Neutral
Formula: C20H22FN3O
SMILES:   Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C(NCCC)CC)cc1
InChI:   InChI=1/C20H22FN3O/c1-3-13-22-17(4-2)19-23-18-8-6-5-7-16(18)20(25)24(19)15-11-9-14(21)10-12-15/h5-12,17,22H,3-4,13H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.414 g/mol  logS: -5.0292  SlogP: 4.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320582  Sterimol/B1: 2.49381  Sterimol/B2: 2.57477  Sterimol/B3: 6.95208
  Sterimol/B4: 10.5997  Sterimol/L: 13.1014 
 
 Surface and Volume Properties
  Accessible surface: 594.552  Positive charged surface: 359.187  Negative charged surface: 235.365  Volume: 334.125
  Hydrophobic surface: 510.661  Hydrophilic surface: 83.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01172006
COMGENEX-ZINC04976716