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PUBCHEM-ZINC05235850

 MMsINC code: MMs03226832
Type: Tautomer
Formula: C20H23N3
SMILES:   n1c2c(n(Cc3cc(ccc3C)C)c1CC\N=C\C)cccc2
InChI:   InChI=1/C20H23N3/c1-4-21-12-11-20-22-18-7-5-6-8-19(18)23(20)14-17-13-15(2)9-10-16(17)3/h4-10,13H,11-12,14H2,1-3H3/b21-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.91292e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -4.41586  SlogP: 4.60101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13224  Sterimol/B1: 2.44922  Sterimol/B2: 3.05456  Sterimol/B3: 4.7771
  Sterimol/B4: 8.32393  Sterimol/L: 14.6875 
 
 Surface and Volume Properties
  Accessible surface: 573.847  Positive charged surface: 363.055  Negative charged surface: 210.792  Volume: 324.875
  Hydrophobic surface: 518.609  Hydrophilic surface: 55.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03226831
PUBCHEM-ZINC05235850