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CHEMDIV-ZINC01404763

 MMsINC code: MMs00865520
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(C)c1cc(OC)ccc1C1NC(=O)c2[nH]nc(c12)-c1ccc(OCC)cc1
InChI:   InChI=1/C21H21N3O4/c1-4-28-13-7-5-12(6-8-13)18-17-19(22-21(25)20(17)24-23-18)15-10-9-14(26-2)11-16(15)27-3/h5-11,19H,4H2,1-3H3,(H,22,25)(H,23,24)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=108.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.8838  SlogP: 3.4209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301972  Sterimol/B1: 4.81791  Sterimol/B2: 5.00799  Sterimol/B3: 5.7929
  Sterimol/B4: 7.53209  Sterimol/L: 15.0919 
 
 Surface and Volume Properties
  Accessible surface: 647.511  Positive charged surface: 457.148  Negative charged surface: 190.363  Volume: 356.25
  Hydrophobic surface: 461.532  Hydrophilic surface: 185.979
 
 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.