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ANALYTICONDISCOVERY-ZINC05434048

 MMsINC code: MMs00037945
Type: Neutral
Formula: C25H24N4O6
SMILES:   O1C2C(OCC2OC(=O)NCc2ccccc2)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1
InChI:   InChI=1/C25H24N4O6/c30-25(27-11-15-4-2-1-3-5-15)35-21-13-32-22-18(12-31-23(21)22)29-24-26-9-8-17(28-24)16-6-7-19-20(10-16)34-14-33-19/h1-10,18,21-23H,11-14H2,(H,27,30)(H,26,28,29)/t18-,21+,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.489 g/mol  logS: -5.63647  SlogP: 3.0118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257643  Sterimol/B1: 3.00972  Sterimol/B2: 3.56198  Sterimol/B3: 4.47817
  Sterimol/B4: 6.80797  Sterimol/L: 24.4836 
 
 Surface and Volume Properties
  Accessible surface: 792.103  Positive charged surface: 548.15  Negative charged surface: 239.093  Volume: 432.5
  Hydrophobic surface: 606.634  Hydrophilic surface: 185.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.