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ASINEX-ZINC04856740

 MMsINC code: MMs00385458
Type: Neutral
Formula: C23H28N6O2
SMILES:   O1c2cc(ccc2OC1)Cn1nnnc1C(N1CCN(CC1)c1ccccc1)CCC
InChI:   InChI=1/C23H28N6O2/c1-2-6-20(28-13-11-27(12-14-28)19-7-4-3-5-8-19)23-24-25-26-29(23)16-18-9-10-21-22(15-18)31-17-30-21/h3-5,7-10,15,20H,2,6,11-14,16-17H2,1H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.517 g/mol  logS: -3.57053  SlogP: 3.4754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192003  Sterimol/B1: 1.97117  Sterimol/B2: 2.53494  Sterimol/B3: 7.34373
  Sterimol/B4: 11.5941  Sterimol/L: 15.2494 
 
 Surface and Volume Properties
  Accessible surface: 675.777  Positive charged surface: 430.93  Negative charged surface: 212.295  Volume: 404
  Hydrophobic surface: 551.096  Hydrophilic surface: 124.681
 
 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


MMs00385459
ASINEX-ZINC04856740