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IFLAB-ZINC04568872

 MMsINC code: MMs02059494
Type: Neutral
Formula: C22H27N3O4
SMILES:   O1c2cc(ccc2OC1)C(N1CCN(CC1)C)CNC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H27N3O4/c1-24-8-10-25(11-9-24)19(16-6-7-20-21(13-16)29-15-28-20)14-23-22(26)17-4-3-5-18(12-17)27-2/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -3.24901  SlogP: 2.2379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672307  Sterimol/B1: 2.01833  Sterimol/B2: 3.40508  Sterimol/B3: 4.40387
  Sterimol/B4: 9.96561  Sterimol/L: 20.05 
 
 Surface and Volume Properties
  Accessible surface: 668.352  Positive charged surface: 507.111  Negative charged surface: 161.24  Volume: 382.125
  Hydrophobic surface: 561.296  Hydrophilic surface: 107.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02059495
IFLAB-ZINC04568872