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NCID-ZINC05732137

 MMsINC code: MMs02491370
Type: Neutral
Formula: C16H20N3+
SMILES:   [NH+]=1C2C(NC=1C1=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)/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.357 g/mol  logS: -3.25402  SlogP: 1.09877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299456  Sterimol/B1: 2.98759  Sterimol/B2: 3.01352  Sterimol/B3: 3.65076
  Sterimol/B4: 4.78238  Sterimol/L: 15.8715 
 
 Surface and Volume Properties
  Accessible surface: 500.973  Positive charged surface: 377.702  Negative charged surface: 123.271  Volume: 262.875
  Hydrophobic surface: 444.854  Hydrophilic surface: 56.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02491371
NCID-ZINC05732137