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PUBCHEM-ZINC02922272

 MMsINC code: MMs02960088
Type: Neutral
Formula: C25H30N2O4
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)CCNC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C25H30N2O4/c1-17(2)12-14-31-20-9-7-18(8-10-20)24(28)11-13-26-23(25(29)30)15-19-16-27-22-6-4-3-5-21(19)22/h3-10,16-17,23,26-27H,11-15H2,1-2H3,(H,29,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -5.06356  SlogP: 4.45107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638936  Sterimol/B1: 2.39789  Sterimol/B2: 5.9466  Sterimol/B3: 6.10868
  Sterimol/B4: 6.84768  Sterimol/L: 21.5317 
 
 Surface and Volume Properties
  Accessible surface: 767.787  Positive charged surface: 493.641  Negative charged surface: 271.263  Volume: 423.125
  Hydrophobic surface: 555.758  Hydrophilic surface: 212.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.