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PUBCHEM-ZINC06564855

 MMsINC code: MMs03799330
Type: Neutral
Formula: C24H26N2O4
SMILES:   O(CC=C)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C24H26N2O4/c1-4-15-30-19-12-8-11-18(16-19)21-20(22(27)17-9-6-5-7-10-17)23(28)24(29)26(21)14-13-25(2)3/h4-12,16,20-21H,1,13-15H2,2-3H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -4.20544  SlogP: 2.86  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150752  Sterimol/B1: 2.88531  Sterimol/B2: 4.88285  Sterimol/B3: 6.82735
  Sterimol/B4: 8.1322  Sterimol/L: 15.0037 
 
 Surface and Volume Properties
  Accessible surface: 672.587  Positive charged surface: 442.303  Negative charged surface: 230.284  Volume: 398.625
  Hydrophobic surface: 509.064  Hydrophilic surface: 163.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03799331
PUBCHEM-ZINC06564855