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IBS-ZINC00542851

 MMsINC code: MMs01751424
Type: Neutral
Formula: C17H19N3O2
SMILES:   O1CCCC1CNc1nc(nc2c1oc1c2cccc1)CC
InChI:   InChI=1/C17H19N3O2/c1-2-14-19-15-12-7-3-4-8-13(12)22-16(15)17(20-14)18-10-11-6-5-9-21-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,18,19,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -4.54535  SlogP: 3.52927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323674  Sterimol/B1: 2.35885  Sterimol/B2: 2.55858  Sterimol/B3: 3.67296
  Sterimol/B4: 9.95527  Sterimol/L: 16.4411 
 
 Surface and Volume Properties
  Accessible surface: 569.988  Positive charged surface: 412.441  Negative charged surface: 152.004  Volume: 289.25
  Hydrophobic surface: 479.114  Hydrophilic surface: 90.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.