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PUBCHEM-ZINC06418484

 MMsINC code: MMs03719722
Type: Neutral
Formula: C24H32N2O4
SMILES:   O(CC)c1cc(ccc1OC)C(N1CCCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N2O4/c1-5-30-22-16-18(11-14-21(22)29-4)23(17-9-12-19(13-10-17)25(2)3)26-15-7-6-8-20(26)24(27)28/h9-14,16,20,23H,5-8,15H2,1-4H3,(H,27,28)/t20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -4.1296  SlogP: 4.2839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280102  Sterimol/B1: 2.5032  Sterimol/B2: 2.57196  Sterimol/B3: 8.14755
  Sterimol/B4: 10.327  Sterimol/L: 15.4555 
 
 Surface and Volume Properties
  Accessible surface: 694.025  Positive charged surface: 551.923  Negative charged surface: 142.102  Volume: 413.375
  Hydrophobic surface: 606.892  Hydrophilic surface: 87.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.