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PUBCHEM-ZINC06487235

 MMsINC code: MMs03762060
Type: Neutral
Formula: C22H26FN5O2
SMILES:   Fc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1NC(COC)C
InChI:   InChI=1/C22H26FN5O2/c1-15(14-30-2)25-19-4-3-7-24-21(19)27-8-10-28(11-9-27)22(29)20-13-16-12-17(23)5-6-18(16)26-20/h3-7,12-13,15,25-26H,8-11,14H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.481 g/mol  logS: -3.35284  SlogP: 3.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973958  Sterimol/B1: 4.27032  Sterimol/B2: 4.33377  Sterimol/B3: 5.71849
  Sterimol/B4: 6.78198  Sterimol/L: 18.642 
 
 Surface and Volume Properties
  Accessible surface: 700.57  Positive charged surface: 498.898  Negative charged surface: 195.694  Volume: 387.25
  Hydrophobic surface: 614.38  Hydrophilic surface: 86.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.