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CHEMDIV-ZINC06753227

 MMsINC code: MMs01016395
Type: Neutral
Formula: C21H21N3O4
SMILES:   Oc1ccc(cc1-c1n[nH]c2c1C(N(CCOC)C2=O)c1cc(O)ccc1)C
InChI:   InChI=1/C21H21N3O4/c1-12-6-7-16(26)15(10-12)18-17-19(23-22-18)21(27)24(8-9-28-2)20(17)13-4-3-5-14(25)11-13/h3-7,10-11,20,25-26H,8-9H2,1-2H3,(H,22,23)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=98.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.19212  SlogP: 3.08342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.414552  Sterimol/B1: 2.09885  Sterimol/B2: 3.7605  Sterimol/B3: 7.1577
  Sterimol/B4: 7.89491  Sterimol/L: 13.8064 
 
 Surface and Volume Properties
  Accessible surface: 626.697  Positive charged surface: 425.962  Negative charged surface: 200.735  Volume: 357.625
  Hydrophobic surface: 433.501  Hydrophilic surface: 193.196
 
 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.