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ASINEX-ZINC04999675

 MMsINC code: MMs00428631
Type: Neutral
Formula: C19H19N3O2
SMILES:   O=C1N(N=C(C1/C(=N/CCO)/C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H19N3O2/c1-14(20-12-13-23)17-18(15-8-4-2-5-9-15)21-22(19(17)24)16-10-6-3-7-11-16/h2-11,17,23H,12-13H2,1H3/b20-14+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -3.92318  SlogP: 2.5069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929086  Sterimol/B1: 2.11816  Sterimol/B2: 2.94466  Sterimol/B3: 4.67222
  Sterimol/B4: 9.15356  Sterimol/L: 14.6747 
 
 Surface and Volume Properties
  Accessible surface: 553.108  Positive charged surface: 347.688  Negative charged surface: 205.42  Volume: 317.25
  Hydrophobic surface: 477.656  Hydrophilic surface: 75.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00428632
ASINEX-ZINC04999675