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CHEMBLOCK-ZINC00349341

 MMsINC code: MMs00504228
Type: Tautomer
Formula: C19H22N2
SMILES:   [nH]1c2c(nc1C(Cc1ccc(cc1)C(C)C)C)cccc2
InChI:   InChI=1/C19H22N2/c1-13(2)16-10-8-15(9-11-16)12-14(3)19-20-17-6-4-5-7-18(17)21-19/h4-11,13-14H,12H2,1-3H3,(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -5.20693  SlogP: 5.03247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409514  Sterimol/B1: 2.32271  Sterimol/B2: 3.68382  Sterimol/B3: 4.0173
  Sterimol/B4: 4.82118  Sterimol/L: 18.0624 
 
 Surface and Volume Properties
  Accessible surface: 561.566  Positive charged surface: 350.806  Negative charged surface: 210.76  Volume: 301.25
  Hydrophobic surface: 466.054  Hydrophilic surface: 95.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00504227
CHEMBLOCK-ZINC00349341