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PUBCHEM-ZINC00704264

 MMsINC code: MMs02731495
Type: Neutral
Formula: C24H34N2O3
SMILES:   O(CCN(CC(C)C)CC(C)C)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1
InChI:   InChI=1/C24H34N2O3/c1-17(2)15-25(16-18(3)4)12-13-29-20-9-7-8-19(14-20)26-23(27)21-10-5-6-11-22(21)24(26)28/h7-9,14,17-18H,5-6,10-13,15-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.547 g/mol  logS: -4.89502  SlogP: 4.4232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101658  Sterimol/B1: 3.07215  Sterimol/B2: 3.86293  Sterimol/B3: 5.54483
  Sterimol/B4: 8.76557  Sterimol/L: 17.3672 
 
 Surface and Volume Properties
  Accessible surface: 703.635  Positive charged surface: 487.802  Negative charged surface: 215.833  Volume: 410.875
  Hydrophobic surface: 558.515  Hydrophilic surface: 145.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs02731496
PUBCHEM-ZINC00704264