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CHEMBRIDGE-ZINC04755930

 MMsINC code: MMs00785330
Type: Neutral
Formula: C23H23N3O3
SMILES:   O1C=C(C(=O)c2c1c(CN(C)C)c(O)c(c2)CC)c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C23H23N3O3/c1-4-15-10-18-22(28)20(14-29-23(18)19(21(15)27)13-25(2)3)16-11-24-26(12-16)17-8-6-5-7-9-17/h5-12,14,27H,4,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=107.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.59838  SlogP: 4.08447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0557581  Sterimol/B1: 2.27219  Sterimol/B2: 2.91392  Sterimol/B3: 5.37791
  Sterimol/B4: 9.51981  Sterimol/L: 18.0796 
 
 Surface and Volume Properties
  Accessible surface: 672.397  Positive charged surface: 450.141  Negative charged surface: 222.256  Volume: 379.25
  Hydrophobic surface: 555.624  Hydrophilic surface: 116.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00785331
CHEMBRIDGE-ZINC04755930