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NCID-ZINC01621250

MMsINC code: MMs02269200

Type: Tautomer
Formula: C16H23N3
SMILES:   n1cc2c(cccc2NCCCN(CC)CC)cc1
InChI:   InChI=1/C16H23N3/c1-3-19(4-2)12-6-10-18-16-8-5-7-14-9-11-17-13-15(14)16/h5,7-9,11,13,18H,3-4,6,10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.9234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -2.55516  SlogP: 3.3786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420765  Sterimol/B1: 2.34549  Sterimol/B2: 3.15194  Sterimol/B3: 4.81777
  Sterimol/B4: 5.96768  Sterimol/L: 15.9512 
 
 Surface and Volume Properties
  Accessible surface: 537.97  Positive charged surface: 395.376  Negative charged surface: 131.363  Volume: 282.5
  Hydrophobic surface: 466.075  Hydrophilic surface: 71.895
 
 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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MMs02269199
NCID-ZINC01621250