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ASINEX-ZINC04856759

 MMsINC code: MMs00385476
Type: Neutral
Formula: C21H24N6O3
SMILES:   O1c2cc(ccc2OC1)Cn1nnnc1CN1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C21H24N6O3/c1-28-18-5-3-2-4-17(18)26-10-8-25(9-11-26)14-21-22-23-24-27(21)13-16-6-7-19-20(12-16)30-15-29-19/h2-7,12H,8-11,13-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.462 g/mol  logS: -2.57671  SlogP: 2.3137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095514  Sterimol/B1: 3.33275  Sterimol/B2: 3.857  Sterimol/B3: 4.13921
  Sterimol/B4: 7.83237  Sterimol/L: 14.9651 
 
 Surface and Volume Properties
  Accessible surface: 616.859  Positive charged surface: 422.669  Negative charged surface: 161.079  Volume: 379.875
  Hydrophobic surface: 509.993  Hydrophilic surface: 106.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs00385477
ASINEX-ZINC04856759