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ANALYTICONDISCOVERY-ZINC05414432

 MMsINC code: MMs00036958
Type: Neutral
Formula: C22H24N6O4
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1nccnc1)C(=O)c1ccccc1
InChI:   InChI=1/C22H24N6O4/c29-19-16(7-4-8-25-19)26-20(30)18-14-27(22(32)17-13-23-9-10-24-17)11-12-28(18)21(31)15-5-2-1-3-6-15/h1-3,5-6,9-10,13,16,18H,4,7-8,11-12,14H2,(H,25,29)(H,26,30)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.472 g/mol  logS: -1.9425  SlogP: -0.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790662  Sterimol/B1: 3.18447  Sterimol/B2: 3.44604  Sterimol/B3: 3.61103
  Sterimol/B4: 10.9909  Sterimol/L: 15.8928 
 
 Surface and Volume Properties
  Accessible surface: 683.297  Positive charged surface: 504.362  Negative charged surface: 178.935  Volume: 394.875
  Hydrophobic surface: 529.381  Hydrophilic surface: 153.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.