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PUBCHEM-ZINC05843486

 MMsINC code: MMs03412123
Type: Neutral
Formula: C22H27F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)CNCC)C1CCCC1
InChI:   InChI=1/C22H27F2N3O3/c1-2-25-10-13-7-8-26(11-13)20-17(23)9-15-19(18(20)24)27(14-5-3-4-6-14)12-16(21(15)28)22(29)30/h9,12-14,25H,2-8,10-11H2,1H3,(H,29,30)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.472 g/mol  logS: -4.03842  SlogP: 3.3144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0469701  Sterimol/B1: 3.17284  Sterimol/B2: 4.14864  Sterimol/B3: 4.90652
  Sterimol/B4: 6.3948  Sterimol/L: 19.4007 
 
 Surface and Volume Properties
  Accessible surface: 678.052  Positive charged surface: 492.894  Negative charged surface: 185.157  Volume: 384.375
  Hydrophobic surface: 494.21  Hydrophilic surface: 183.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.