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ASINEX-ZINC01349619

 MMsINC code: MMs00242610
Type: Neutral
Formula: C23H28N6O3
SMILES:   O1c2cc(ccc2OC1)Cn1nnnc1C(N1CCN(CC1)c1ccc(OC)cc1)CC
InChI:   InChI=1/C23H28N6O3/c1-3-20(28-12-10-27(11-13-28)18-5-7-19(30-2)8-6-18)23-24-25-26-29(23)15-17-4-9-21-22(14-17)32-16-31-21/h4-9,14,20H,3,10-13,15-16H2,1-2H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.516 g/mol  logS: -3.10569  SlogP: 3.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117506  Sterimol/B1: 2.03888  Sterimol/B2: 2.49467  Sterimol/B3: 7.34182
  Sterimol/B4: 10.2296  Sterimol/L: 17.2432 
 
 Surface and Volume Properties
  Accessible surface: 690.612  Positive charged surface: 465.701  Negative charged surface: 191.818  Volume: 414.125
  Hydrophobic surface: 557.561  Hydrophilic surface: 133.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs00242611
ASINEX-ZINC01349619