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NCID-ZINC01873620

 MMsINC code: MMs02377134
Type: Tautomer
Formula: C16H23N3
SMILES:   n1c2c(cccc2NCCCN(CC)CC)ccc1
InChI:   InChI=1/C16H23N3/c1-3-19(4-2)13-7-12-17-15-10-5-8-14-9-6-11-18-16(14)15/h5-6,8-11,17H,3-4,7,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -2.52396  SlogP: 3.3786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458412  Sterimol/B1: 2.78799  Sterimol/B2: 2.83813  Sterimol/B3: 4.44026
  Sterimol/B4: 6.92943  Sterimol/L: 15.9596 
 
 Surface and Volume Properties
  Accessible surface: 548.296  Positive charged surface: 399.579  Negative charged surface: 142.932  Volume: 283.375
  Hydrophobic surface: 472.842  Hydrophilic surface: 75.454
 
 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:


MMs02377133
NCID-ZINC01873620