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PUBCHEM-ZINC05235851

 MMsINC code: MMs03226834
Type: Tautomer
Formula: C20H23N3O
SMILES:   O(CCn1c2c(nc1CC\N=C\C)cccc2)c1ccccc1C
InChI:   InChI=1/C20H23N3O/c1-3-21-13-12-20-22-17-9-5-6-10-18(17)23(20)14-15-24-19-11-7-4-8-16(19)2/h3-11H,12-15H2,1-2H3/b21-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.10488e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -3.70531  SlogP: 4.32329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146205  Sterimol/B1: 1.969  Sterimol/B2: 3.08384  Sterimol/B3: 6.78166
  Sterimol/B4: 9.2686  Sterimol/L: 15.0645 
 
 Surface and Volume Properties
  Accessible surface: 617.913  Positive charged surface: 401.519  Negative charged surface: 216.395  Volume: 336.375
  Hydrophobic surface: 569.08  Hydrophilic surface: 48.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03226833
PUBCHEM-ZINC05235851