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ASINEX-ZINC04230729

 MMsINC code: MMs00320077
Type: Neutral
Formula: C21H26N6O2
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1CN1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N6O2/c1-28-19-7-3-17(4-8-19)15-27-21(22-23-24-27)16-25-11-13-26(14-12-25)18-5-9-20(29-2)10-6-18/h3-10H,11-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.479 g/mol  logS: -2.67199  SlogP: 2.5936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745087  Sterimol/B1: 2.05117  Sterimol/B2: 4.13315  Sterimol/B3: 4.86263
  Sterimol/B4: 7.98285  Sterimol/L: 21.268 
 
 Surface and Volume Properties
  Accessible surface: 673.141  Positive charged surface: 451.571  Negative charged surface: 187.803  Volume: 380.25
  Hydrophobic surface: 582.745  Hydrophilic surface: 90.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00320078
ASINEX-ZINC04230729