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CHEMDIV-ZINC05342809

 MMsINC code: MMs00995762
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1cc(ccc1OC)C1N(CCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C22H23N3O4/c1-4-11-25-21(13-9-10-16(28-2)17(12-13)29-3)18-19(23-24-20(18)22(25)27)14-7-5-6-8-15(14)26/h5-10,12,21,26H,4,11H2,1-3H3,(H,23,24)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=147.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.56725  SlogP: 3.8502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237712  Sterimol/B1: 3.45487  Sterimol/B2: 5.20972  Sterimol/B3: 5.7757
  Sterimol/B4: 7.09426  Sterimol/L: 14.9689 
 
 Surface and Volume Properties
  Accessible surface: 613.387  Positive charged surface: 432.8  Negative charged surface: 180.587  Volume: 370.375
  Hydrophobic surface: 429.482  Hydrophilic surface: 183.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.