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CHEMDIV-ZINC05343548

 MMsINC code: MMs00995791
Type: Neutral
Formula: C21H21N3O4
SMILES:   Oc1cc(cc(C)c1-c1n[nH]c2c1C(N(CCO)C2=O)c1cc(O)ccc1)C
InChI:   InChI=1/C21H21N3O4/c1-11-8-12(2)16(15(27)9-11)18-17-19(23-22-18)21(28)24(6-7-25)20(17)13-4-3-5-14(26)10-13/h3-5,8-10,20,25-27H,6-7H2,1-2H3,(H,22,23)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=99.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.32086  SlogP: 2.73774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281066  Sterimol/B1: 3.49993  Sterimol/B2: 5.24103  Sterimol/B3: 6.53044
  Sterimol/B4: 6.57618  Sterimol/L: 14.9292 
 
 Surface and Volume Properties
  Accessible surface: 610.487  Positive charged surface: 412.072  Negative charged surface: 198.415  Volume: 354.25
  Hydrophobic surface: 389.748  Hydrophilic surface: 220.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.