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PUBCHEM-ZINC03739523

 MMsINC code: MMs03065846
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(CCCC)c1ccc(cc1)-c1[nH]c2c(cc(cc2)CC(O)=O)c1CCCCN
InChI:   InChI=1/C24H30N2O3/c1-2-3-14-29-19-10-8-18(9-11-19)24-20(6-4-5-13-25)21-15-17(16-23(27)28)7-12-22(21)26-24/h7-12,15,26H,2-6,13-14,16,25H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -5.32534  SlogP: 4.92224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468067  Sterimol/B1: 3.09627  Sterimol/B2: 4.88262  Sterimol/B3: 5.37533
  Sterimol/B4: 8.0846  Sterimol/L: 21.7497 
 
 Surface and Volume Properties
  Accessible surface: 750.715  Positive charged surface: 530.473  Negative charged surface: 215.84  Volume: 405.75
  Hydrophobic surface: 536.306  Hydrophilic surface: 214.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.