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CHEMDIV-ZINC06794320

 MMsINC code: MMs01024739
Type: Neutral
Formula: C24H28N2O4
SMILES:   O1CCCC1CNCc1c2c(n(Cc3ccccc3C)c1C(O)=O)cc(OC)cc2
InChI:   InChI=1/C24H28N2O4/c1-16-6-3-4-7-17(16)15-26-22-12-18(29-2)9-10-20(22)21(23(26)24(27)28)14-25-13-19-8-5-11-30-19/h3-4,6-7,9-10,12,19,25H,5,8,11,13-15H2,1-2H3,(H,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.41883  SlogP: 4.50622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160416  Sterimol/B1: 4.33908  Sterimol/B2: 4.73826  Sterimol/B3: 5.86281
  Sterimol/B4: 7.52032  Sterimol/L: 16.5171 
 
 Surface and Volume Properties
  Accessible surface: 690.263  Positive charged surface: 489.613  Negative charged surface: 195.505  Volume: 399.5
  Hydrophobic surface: 577.782  Hydrophilic surface: 112.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.