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IBS-ZINC02237663

 MMsINC code: MMs01812272
Type: Neutral
Formula: C22H25N7O4
SMILES:   O=C1N(N=Nc2c1cccc2)C(Cc1ccccc1)C(=O)NC(CCCNC(N)=N)C(O)=O
InChI:   InChI=1/C22H25N7O4/c23-22(24)25-12-6-11-17(21(32)33)26-19(30)18(13-14-7-2-1-3-8-14)29-20(31)15-9-4-5-10-16(15)27-28-29/h1-5,7-10,17-18H,6,11-13H2,(H,26,30)(H,32,33)(H4,23,24,25)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.487 g/mol  logS: -4.47658  SlogP: 1.58504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204154  Sterimol/B1: 2.66414  Sterimol/B2: 4.02857  Sterimol/B3: 6.82523
  Sterimol/B4: 9.14792  Sterimol/L: 18.2907 
 
 Surface and Volume Properties
  Accessible surface: 742.136  Positive charged surface: 444.326  Negative charged surface: 297.81  Volume: 417.875
  Hydrophobic surface: 460.952  Hydrophilic surface: 281.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.