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CHEMBLOCK-ZINC00028969

 MMsINC code: MMs00485568
Type: Tautomer
Formula: C15H19N3
SMILES:   [nH]1c2c(cc(cc2)C)c(CC#N)c1CCN(C)C
InChI:   InChI=1/C15H19N3/c1-11-4-5-14-13(10-11)12(6-8-16)15(17-14)7-9-18(2)3/h4-5,10,17H,6-7,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.338 g/mol  logS: -2.64694  SlogP: 2.64644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624737  Sterimol/B1: 3.08815  Sterimol/B2: 3.61901  Sterimol/B3: 4.72915
  Sterimol/B4: 5.12102  Sterimol/L: 15.0742 
 
 Surface and Volume Properties
  Accessible surface: 501.577  Positive charged surface: 357.357  Negative charged surface: 139.434  Volume: 261
  Hydrophobic surface: 400.566  Hydrophilic surface: 101.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00485567
CHEMBLOCK-ZINC00028969