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CHEMSTAR-ZINC04123134

 MMsINC code: MMs01107756
Type: Neutral
Formula: C24H22N2O3
SMILES:   OC1(c2c(N(Cc3ccc(cc3)C)C1=O)cccc2)CC(=O)c1cc(N)ccc1
InChI:   InChI=1/C24H22N2O3/c1-16-9-11-17(12-10-16)15-26-21-8-3-2-7-20(21)24(29,23(26)28)14-22(27)18-5-4-6-19(25)13-18/h2-13,29H,14-15,25H2,1H3/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=110.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -5.34471  SlogP: 4.16252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173766  Sterimol/B1: 2.17281  Sterimol/B2: 3.37488  Sterimol/B3: 5.67938
  Sterimol/B4: 11.0126  Sterimol/L: 14.5775 
 
 Surface and Volume Properties
  Accessible surface: 656.54  Positive charged surface: 389.128  Negative charged surface: 267.412  Volume: 373.5
  Hydrophobic surface: 519.746  Hydrophilic surface: 136.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.