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NCID-ZINC05732134

 MMsINC code: MMs02491367
Type: Tautomer
Formula: C16H19N3
SMILES:   N1C2C(N=C1C1=Nc3c(CC1)cccc3)CCCC2
InChI:   InChI=1/C16H19N3/c1-2-6-12-11(5-1)9-10-15(17-12)16-18-13-7-3-4-8-14(13)19-16/h1-2,5-6,13-14H,3-4,7-10H2,(H,18,19)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.349 g/mol  logS: -3.27841  SlogP: 3.01817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679012  Sterimol/B1: 3.26049  Sterimol/B2: 3.91999  Sterimol/B3: 4.09074
  Sterimol/B4: 4.44597  Sterimol/L: 15.0129 
 
 Surface and Volume Properties
  Accessible surface: 499.106  Positive charged surface: 360.802  Negative charged surface: 138.305  Volume: 258.125
  Hydrophobic surface: 452.637  Hydrophilic surface: 46.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02491366
NCID-ZINC05732134