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ASINEX-ZINC00279307

 MMsINC code: MMs00106795
Type: Neutral
Formula: C19H19N3O2
SMILES:   O1CCN(CC1)c1nnc(c2c1cccc2)-c1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O2/c1-23-15-8-6-14(7-9-15)18-16-4-2-3-5-17(16)19(21-20-18)22-10-12-24-13-11-22/h2-9H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -4.97315  SlogP: 3.142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580251  Sterimol/B1: 3.35893  Sterimol/B2: 3.93857  Sterimol/B3: 3.95469
  Sterimol/B4: 6.00699  Sterimol/L: 17.3575 
 
 Surface and Volume Properties
  Accessible surface: 565.737  Positive charged surface: 392.685  Negative charged surface: 162.592  Volume: 310
  Hydrophobic surface: 499.004  Hydrophilic surface: 66.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.