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NCID-ZINC05813256

MMsINC code: MMs02502046

Type: Tautomer
Formula: C17H21N3
SMILES:   N(/Nc1ccccc1)=C(\CCN(C)C)/c1ccccc1
InChI:   InChI=1/C17H21N3/c1-20(2)14-13-17(15-9-5-3-6-10-15)19-18-16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3/b19-17+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.7915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -3.08552  SlogP: 3.4545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543238  Sterimol/B1: 2.25035  Sterimol/B2: 2.48881  Sterimol/B3: 4.09598
  Sterimol/B4: 10.1622  Sterimol/L: 14.6609 
 
 Surface and Volume Properties
  Accessible surface: 541.843  Positive charged surface: 355.14  Negative charged surface: 186.703  Volume: 290.125
  Hydrophobic surface: 527.58  Hydrophilic surface: 14.263
 
 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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MMs02502045
NCID-ZINC05813256