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NCID-ZINC01635460

 MMsINC code: MMs02279205
Type: Tautomer
Formula: C16H19N3
SMILES:   n1cc2c3c(n(c2cc1)CCCN(C)C)cccc3
InChI:   InChI=1/C16H19N3/c1-18(2)10-5-11-19-15-7-4-3-6-13(15)14-12-17-9-8-16(14)19/h3-4,6-9,12H,5,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.349 g/mol  logS: -2.25699  SlogP: 3.4076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700077  Sterimol/B1: 3.41534  Sterimol/B2: 3.4596  Sterimol/B3: 5.7079
  Sterimol/B4: 6.16358  Sterimol/L: 13.6729 
 
 Surface and Volume Properties
  Accessible surface: 499.365  Positive charged surface: 378.868  Negative charged surface: 108.908  Volume: 269
  Hydrophobic surface: 480.611  Hydrophilic surface: 18.754
 
 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:


MMs02279204
NCID-ZINC01635460