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COMGENEX-ZINC05073273

 MMsINC code: MMs01172663
Type: Neutral
Formula: C20H22FN3O
SMILES:   Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C(NCCCC)C)cc1
InChI:   InChI=1/C20H22FN3O/c1-3-4-13-22-14(2)19-23-18-8-6-5-7-17(18)20(25)24(19)16-11-9-15(21)10-12-16/h5-12,14,22H,3-4,13H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.414 g/mol  logS: -5.34265  SlogP: 4.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118762  Sterimol/B1: 3.21413  Sterimol/B2: 4.61188  Sterimol/B3: 4.97817
  Sterimol/B4: 9.18618  Sterimol/L: 16.0263 
 
 Surface and Volume Properties
  Accessible surface: 605.596  Positive charged surface: 374.512  Negative charged surface: 231.084  Volume: 334.5
  Hydrophobic surface: 518.168  Hydrophilic surface: 87.428
 
 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


MMs01172664
COMGENEX-ZINC05073273