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CHEMBLOCK-ZINC04625079

 MMsINC code: MMs00564821
Type: Tautomer
Formula: C24H30N2O5
SMILES:   O=C1CC(C\C(=N\C(CC)CO)\C1C(=O)CCCN1C(=O)c2c(cccc2)C1=O)(C)C
InChI:   InChI=1/C24H30N2O5/c1-4-15(14-27)25-18-12-24(2,3)13-20(29)21(18)19(28)10-7-11-26-22(30)16-8-5-6-9-17(16)23(26)31/h5-6,8-9,15,21,27H,4,7,10-14H2,1-3H3/b25-18-/t15-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.33505  SlogP: 2.8491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0845549  Sterimol/B1: 2.2599  Sterimol/B2: 4.5496  Sterimol/B3: 5.86606
  Sterimol/B4: 6.19238  Sterimol/L: 18.9841 
 
 Surface and Volume Properties
  Accessible surface: 683.936  Positive charged surface: 442.974  Negative charged surface: 240.963  Volume: 408.75
  Hydrophobic surface: 474.607  Hydrophilic surface: 209.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00564819
CHEMBLOCK-ZINC04625079