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ANALYTICONDISCOVERY-ZINC05433636

 MMsINC code: MMs00037440
Type: Neutral
Formula: C24H22N4O6
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1
InChI:   InChI=1/C24H22N4O6/c29-24(26-15-4-2-1-3-5-15)34-20-12-31-21-17(11-30-22(20)21)28-23-25-9-8-16(27-23)14-6-7-18-19(10-14)33-13-32-18/h1-10,17,20-22H,11-13H2,(H,26,29)(H,25,27,28)/t17-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.462 g/mol  logS: -5.69243  SlogP: 3.0677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207311  Sterimol/B1: 3.51283  Sterimol/B2: 3.6335  Sterimol/B3: 4.25527
  Sterimol/B4: 5.44651  Sterimol/L: 24.6809 
 
 Surface and Volume Properties
  Accessible surface: 756.109  Positive charged surface: 521.591  Negative charged surface: 229.121  Volume: 412.625
  Hydrophobic surface: 576.392  Hydrophilic surface: 179.717
 
 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.