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ENAMINE-ZINC04890819

 MMsINC code: MMs01562121
Type: Neutral
Formula: C24H26N2O4
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C24H26N2O4/c1-16(23(28)25-21-9-4-7-17-6-2-3-8-20(17)21)30-24(29)18-11-13-19(14-12-18)26-15-5-10-22(26)27/h2-3,6,8,11-14,16,21H,4-5,7,9-10,15H2,1H3,(H,25,28)/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -5.26378  SlogP: 3.64797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466743  Sterimol/B1: 2.10831  Sterimol/B2: 3.29475  Sterimol/B3: 6.4561
  Sterimol/B4: 6.50595  Sterimol/L: 20.7424 
 
 Surface and Volume Properties
  Accessible surface: 700.813  Positive charged surface: 446.334  Negative charged surface: 254.479  Volume: 393
  Hydrophobic surface: 580.185  Hydrophilic surface: 120.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.