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ASINEX-ZINC04967463

 MMsINC code: MMs00416293
Type: Neutral
Formula: C19H24N4O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)c1nc(cc(OCC)n1)C
InChI:   InChI=1/C19H24N4O3/c1-3-24-18-10-14(2)20-19(21-18)23-8-6-22(7-9-23)12-15-4-5-16-17(11-15)26-13-25-16/h4-5,10-11H,3,6-9,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -3.58886  SlogP: 2.50102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093819  Sterimol/B1: 2.47831  Sterimol/B2: 3.87719  Sterimol/B3: 5.23309
  Sterimol/B4: 9.24958  Sterimol/L: 17.6856 
 
 Surface and Volume Properties
  Accessible surface: 641.641  Positive charged surface: 488.509  Negative charged surface: 153.132  Volume: 345.25
  Hydrophobic surface: 508.07  Hydrophilic surface: 133.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00416294
ASINEX-ZINC04967463