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CHEMDIV-ZINC06743301

 MMsINC code: MMs01008165
Type: Neutral
Formula: C22H23N3O3
SMILES:   Oc1cc(cc(C)c1-c1n[nH]c2c1C(N(CCC)C2=O)c1cc(O)ccc1)C
InChI:   InChI=1/C22H23N3O3/c1-4-8-25-21(14-6-5-7-15(26)11-14)18-19(23-24-20(18)22(25)28)17-13(3)9-12(2)10-16(17)27/h5-7,9-11,21,26-27H,4,8H2,1-3H3,(H,23,24)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=97.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.05238  SlogP: 4.15544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21885  Sterimol/B1: 2.86319  Sterimol/B2: 5.20473  Sterimol/B3: 6.51694
  Sterimol/B4: 6.93071  Sterimol/L: 15.748 
 
 Surface and Volume Properties
  Accessible surface: 619.429  Positive charged surface: 389.695  Negative charged surface: 229.735  Volume: 364.875
  Hydrophobic surface: 428.494  Hydrophilic surface: 190.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.