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CHEMDIV-ZINC04733269

 MMsINC code: MMs00945702
Type: Neutral
Formula: C22H27N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NC(CC)C)c1cccnc1
InChI:   InChI=1/C22H27N3O4/c1-6-13(2)24-21(26)19-15-10-17(28-4)18(29-5)11-16(15)22(27)25(3)20(19)14-8-7-9-23-12-14/h7-13,19-20H,6H2,1-5H3,(H,24,26)/t13-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -3.12273  SlogP: 3.0195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208695  Sterimol/B1: 3.88708  Sterimol/B2: 5.52289  Sterimol/B3: 6.33904
  Sterimol/B4: 7.10884  Sterimol/L: 16.0053 
 
 Surface and Volume Properties
  Accessible surface: 629.501  Positive charged surface: 488.959  Negative charged surface: 140.542  Volume: 385.75
  Hydrophobic surface: 515.07  Hydrophilic surface: 114.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.