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ENAMINE-ZINC05824493

 MMsINC code: MMs01641073
Type: Neutral
Formula: C24H33N3O3
SMILES:   O=C(NCC(=O)NCC(=O)Nc1c(cccc1C)C)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C24H33N3O3/c1-15-4-3-5-16(2)23(15)27-22(30)14-26-21(29)13-25-20(28)12-24-9-17-6-18(10-24)8-19(7-17)11-24/h3-5,17-19H,6-14H2,1-2H3,(H,25,28)(H,26,29)(H,27,30)/t17-,18+,19-,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -6.79304  SlogP: 3.08084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342785  Sterimol/B1: 2.34141  Sterimol/B2: 2.36674  Sterimol/B3: 5.37218
  Sterimol/B4: 6.42581  Sterimol/L: 21.6505 
 
 Surface and Volume Properties
  Accessible surface: 709.864  Positive charged surface: 521.034  Negative charged surface: 188.83  Volume: 408.5
  Hydrophobic surface: 593.146  Hydrophilic surface: 116.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.