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CHEMBLOCK-ZINC04784072

 MMsINC code: MMs00579658
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C(=O)c1ccc(NC(=O)C(=O)NCc2ccc(cc2)CN2CCCCC2)cc1)CC
InChI:   InChI=1/C24H29N3O4/c1-2-31-24(30)20-10-12-21(13-11-20)26-23(29)22(28)25-16-18-6-8-19(9-7-18)17-27-14-4-3-5-15-27/h6-13H,2-5,14-17H2,1H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.86198  SlogP: 3.6369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203822  Sterimol/B1: 3.15161  Sterimol/B2: 3.27763  Sterimol/B3: 4.10748
  Sterimol/B4: 5.70144  Sterimol/L: 26.3039 
 
 Surface and Volume Properties
  Accessible surface: 769.063  Positive charged surface: 535.242  Negative charged surface: 233.821  Volume: 417.5
  Hydrophobic surface: 599.119  Hydrophilic surface: 169.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00579659
CHEMBLOCK-ZINC04784072