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PUBCHEM-ZINC00600025

 MMsINC code: MMs02711444
Type: Neutral
Formula: C20H24FN5O
SMILES:   Fc1cc2c([nH]cc2CCCN2CCN(CC2)c2ncncc2OC)cc1
InChI:   InChI=1/C20H24FN5O/c1-27-19-13-22-14-24-20(19)26-9-7-25(8-10-26)6-2-3-15-12-23-18-5-4-16(21)11-17(15)18/h4-5,11-14,23H,2-3,6-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.444 g/mol  logS: -3.23954  SlogP: 2.86037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555929  Sterimol/B1: 2.17161  Sterimol/B2: 3.09022  Sterimol/B3: 3.98063
  Sterimol/B4: 8.29184  Sterimol/L: 17.5139 
 
 Surface and Volume Properties
  Accessible surface: 651.188  Positive charged surface: 497.827  Negative charged surface: 148.492  Volume: 354.5
  Hydrophobic surface: 529.417  Hydrophilic surface: 121.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02711445
PUBCHEM-ZINC00600025