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ALFAAESAR-ZINC00001798

 MMsINC code: MMs00019193
Type: Neutral
Formula: C10H15N2+
SMILES:   [NH+]1(CCCC1c1cccnc1)C
InChI:   InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -0.52618  SlogP: 0.5267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17306  Sterimol/B1: 1.969  Sterimol/B2: 2.71178  Sterimol/B3: 3.50735
  Sterimol/B4: 5.75172  Sterimol/L: 11.1021 
 
 Surface and Volume Properties
  Accessible surface: 370.814  Positive charged surface: 305.805  Negative charged surface: 65.0081  Volume: 183.375
  Hydrophobic surface: 314.268  Hydrophilic surface: 56.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00019194
ALFAAESAR-ZINC00001798