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IBS-ZINC04862971

 MMsINC code: MMs01902575
Type: Neutral
Formula: C18H23FN4O
SMILES:   Fc1cc2c3N=CN(CCN(C(C)C)C(C)C)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C18H23FN4O/c1-11(2)23(12(3)4)8-7-22-10-20-16-14-9-13(19)5-6-15(14)21-17(16)18(22)24/h5-6,9-12,21H,7-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.407 g/mol  logS: -3.92627  SlogP: 3.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805074  Sterimol/B1: 2.07333  Sterimol/B2: 3.05933  Sterimol/B3: 5.13588
  Sterimol/B4: 6.20237  Sterimol/L: 16.9862 
 
 Surface and Volume Properties
  Accessible surface: 572.816  Positive charged surface: 356.844  Negative charged surface: 209.989  Volume: 317.875
  Hydrophobic surface: 409.738  Hydrophilic surface: 163.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01902576
IBS-ZINC04862971