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CHEMDIV-ZINC06744856

 MMsINC code: MMs01008771
Type: Neutral
Formula: C22H23N3O4
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCCOCC)C2=O)c1ccc(O)cc1
InChI:   InChI=1/C22H23N3O4/c1-2-29-13-5-12-25-21(14-8-10-15(26)11-9-14)18-19(23-24-20(18)22(25)28)16-6-3-4-7-17(16)27/h3-4,6-11,21,26-27H,2,5,12-13H2,1H3,(H,23,24)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=119.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.24718  SlogP: 3.5552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803278  Sterimol/B1: 3.09803  Sterimol/B2: 4.43822  Sterimol/B3: 4.88086
  Sterimol/B4: 6.58537  Sterimol/L: 18.2832 
 
 Surface and Volume Properties
  Accessible surface: 652.744  Positive charged surface: 440.37  Negative charged surface: 212.374  Volume: 372
  Hydrophobic surface: 427.795  Hydrophilic surface: 224.949
 
 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.