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PUBCHEM-ZINC06308583

 MMsINC code: MMs03669275
Type: Neutral
Formula: C23H30N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N\CC=C)/CC(CC1=O)(C)C
InChI:   InChI=1/C23H30N2O4/c1-6-9-24-15-10-22(2,3)11-17(27)20(15)16(26)8-7-14-21-18(28)12-23(4,5)13-19(21)29-25-14/h6,20H,1,7-13H2,2-5H3/b24-15-/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=90.4784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -4.34335  SlogP: 3.96364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0906302  Sterimol/B1: 2.96868  Sterimol/B2: 4.72662  Sterimol/B3: 5.33927
  Sterimol/B4: 6.61996  Sterimol/L: 16.937 
 
 Surface and Volume Properties
  Accessible surface: 675.734  Positive charged surface: 413.59  Negative charged surface: 262.144  Volume: 394.5
  Hydrophobic surface: 449.217  Hydrophilic surface: 226.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03669276
PUBCHEM-ZINC06308583