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ASINEX-ZINC01349693

 MMsINC code: MMs00242622
Type: Neutral
Formula: C23H28N6O2
SMILES:   O1c2cc(ccc2OC1)Cn1nnnc1C(N1CCN(CC1)c1ccccc1)C(C)C
InChI:   InChI=1/C23H28N6O2/c1-17(2)22(28-12-10-27(11-13-28)19-6-4-3-5-7-19)23-24-25-26-29(23)15-18-8-9-20-21(14-18)31-16-30-20/h3-9,14,17,22H,10-13,15-16H2,1-2H3/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.517 g/mol  logS: -3.25708  SlogP: 3.3313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129376  Sterimol/B1: 2.77177  Sterimol/B2: 3.17715  Sterimol/B3: 5.94196
  Sterimol/B4: 10.4576  Sterimol/L: 15.6689 
 
 Surface and Volume Properties
  Accessible surface: 662.633  Positive charged surface: 413.889  Negative charged surface: 217.091  Volume: 406
  Hydrophobic surface: 529.362  Hydrophilic surface: 133.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00242623
ASINEX-ZINC01349693