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CHEMBRIDGE-ZINC01127301

 MMsINC code: MMs00666096
Type: Neutral
Formula: C22H22FN5O3
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1NCC(O)c1ccccc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C22H22FN5O3/c1-26-19-18(20(30)27(2)22(26)31)28(13-14-8-10-16(23)11-9-14)21(25-19)24-12-17(29)15-6-4-3-5-7-15/h3-11,17,29H,12-13H2,1-2H3,(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.448 g/mol  logS: -4.71477  SlogP: 3.2197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885175  Sterimol/B1: 2.42839  Sterimol/B2: 2.73267  Sterimol/B3: 5.06414
  Sterimol/B4: 10.9495  Sterimol/L: 17.259 
 
 Surface and Volume Properties
  Accessible surface: 686.833  Positive charged surface: 442.78  Negative charged surface: 244.053  Volume: 388.125
  Hydrophobic surface: 552.249  Hydrophilic surface: 134.584
 
 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.