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ENAMINE-ZINC03321975

 MMsINC code: MMs01370672
Type: Neutral
Formula: C23H23FN6O2
SMILES:   Fc1cc(-n2c3nc4c(nc3c(C(=O)NCCN3CCOCC3)c2N)cccc4)ccc1
InChI:   InChI=1/C23H23FN6O2/c24-15-4-3-5-16(14-15)30-21(25)19(23(31)26-8-9-29-10-12-32-13-11-29)20-22(30)28-18-7-2-1-6-17(18)27-20/h1-7,14H,8-13,25H2,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.475 g/mol  logS: -5.03289  SlogP: 2.357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054385  Sterimol/B1: 2.56047  Sterimol/B2: 3.90241  Sterimol/B3: 4.60944
  Sterimol/B4: 11.2406  Sterimol/L: 17.7665 
 
 Surface and Volume Properties
  Accessible surface: 727.333  Positive charged surface: 481.414  Negative charged surface: 245.919  Volume: 399.5
  Hydrophobic surface: 589.958  Hydrophilic surface: 137.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01370673
ENAMINE-ZINC03321975