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ANALYTICONDISCOVERY-ZINC05434042

 MMsINC code: MMs00037939
Type: Neutral
Formula: C24H28N4O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(=O)C)C(Nc2nc(ccn2)C2CCCC2)C1
InChI:   InChI=1/C24H28N4O5/c1-14(29)15-6-8-17(9-7-15)26-24(30)33-20-13-32-21-19(12-31-22(20)21)28-23-25-11-10-18(27-23)16-4-2-3-5-16/h6-11,16,19-22H,2-5,12-13H2,1H3,(H,26,30)(H,25,27,28)/t19-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.511 g/mol  logS: -5.29975  SlogP: 3.5322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174499  Sterimol/B1: 3.14126  Sterimol/B2: 3.55495  Sterimol/B3: 3.81026
  Sterimol/B4: 5.43568  Sterimol/L: 26.1064 
 
 Surface and Volume Properties
  Accessible surface: 779.065  Positive charged surface: 569.669  Negative charged surface: 209.396  Volume: 420.375
  Hydrophobic surface: 614.622  Hydrophilic surface: 164.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.