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ASINEX-ZINC04993346

 MMsINC code: MMs00425922
Type: Neutral
Formula: C18H19N3O
SMILES:   O=C1Nc2c(C=C1CNCc1cccnc1)cc(cc2)CC
InChI:   InChI=1/C18H19N3O/c1-2-13-5-6-17-15(8-13)9-16(18(22)21-17)12-20-11-14-4-3-7-19-10-14/h3-10,20H,2,11-12H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -3.49062  SlogP: 3.03567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788579  Sterimol/B1: 2.18302  Sterimol/B2: 3.17803  Sterimol/B3: 4.45966
  Sterimol/B4: 7.24835  Sterimol/L: 16.3116 
 
 Surface and Volume Properties
  Accessible surface: 575.992  Positive charged surface: 392.726  Negative charged surface: 183.266  Volume: 296
  Hydrophobic surface: 447.686  Hydrophilic surface: 128.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00425923
ASINEX-ZINC04993346