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PUBCHEM-ZINC06385266

 MMsINC code: MMs03699488
Type: Neutral
Formula: C24H30N2O4
SMILES:   O1C2=C(CCCCCC2)C(O)=C(C(C2CC2)c2cc(NC(=O)NCC)ccc2)C1=O
InChI:   InChI=1/C24H30N2O4/c1-2-25-24(29)26-17-9-7-8-16(14-17)20(15-12-13-15)21-22(27)18-10-5-3-4-6-11-19(18)30-23(21)28/h7-9,14-15,20,27H,2-6,10-13H2,1H3,(H2,25,26,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -6.54183  SlogP: 5.2988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118396  Sterimol/B1: 2.40029  Sterimol/B2: 3.17095  Sterimol/B3: 6.72063
  Sterimol/B4: 8.8808  Sterimol/L: 18.1768 
 
 Surface and Volume Properties
  Accessible surface: 678.539  Positive charged surface: 486.467  Negative charged surface: 192.072  Volume: 401.75
  Hydrophobic surface: 509.331  Hydrophilic surface: 169.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.