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ENAMINE-ZINC02354493

 MMsINC code: MMs01250235
Type: Neutral
Formula: C23H22FN5O2
SMILES:   Fc1ccc(cc1)Cn1c2nc3c(nc2c(C(=O)NCC2OCCC2)c1N)cccc3
InChI:   InChI=1/C23H22FN5O2/c24-15-9-7-14(8-10-15)13-29-21(25)19(23(30)26-12-16-4-3-11-31-16)20-22(29)28-18-6-2-1-5-17(18)27-20/h1-2,5-10,16H,3-4,11-13,25H2,(H,26,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.46 g/mol  logS: -5.48258  SlogP: 3.5293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556439  Sterimol/B1: 2.47708  Sterimol/B2: 3.24384  Sterimol/B3: 4.40067
  Sterimol/B4: 11.4449  Sterimol/L: 17.9093 
 
 Surface and Volume Properties
  Accessible surface: 700.219  Positive charged surface: 440.053  Negative charged surface: 260.165  Volume: 388.875
  Hydrophobic surface: 567.005  Hydrophilic surface: 133.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.