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CHEMDIV-ZINC06743297

 MMsINC code: MMs01008163
Type: Neutral
Formula: C22H23N3O4
SMILES:   Oc1cc(cc(C)c1-c1n[nH]c2c1C(N(CCOC)C2=O)c1cc(O)ccc1)C
InChI:   InChI=1/C22H23N3O4/c1-12-9-13(2)17(16(27)10-12)19-18-20(24-23-19)22(28)25(7-8-29-3)21(18)14-5-4-6-15(26)11-14/h4-6,9-11,21,26-27H,7-8H2,1-3H3,(H,23,24)/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.66604  SlogP: 3.39184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198279  Sterimol/B1: 3.69707  Sterimol/B2: 4.32788  Sterimol/B3: 4.90775
  Sterimol/B4: 7.45753  Sterimol/L: 15.0687 
 
 Surface and Volume Properties
  Accessible surface: 601.946  Positive charged surface: 420.067  Negative charged surface: 181.88  Volume: 368
  Hydrophobic surface: 429.263  Hydrophilic surface: 172.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.