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AURORAFEINCHEMIE-ZINC03734848

 MMsINC code: MMs00456561
Type: Neutral
Formula: C11H17N2+
SMILES:   [NH2+]1CCCCCC1c1cccnc1
InChI:   InChI=1/C11H16N2/c1-2-6-11(13-8-3-1)10-5-4-7-12-9-10/h4-5,7,9,11,13H,1-3,6,8H2/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -0.79877  SlogP: 1.3556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153358  Sterimol/B1: 2.57869  Sterimol/B2: 3.52251  Sterimol/B3: 4.17556
  Sterimol/B4: 4.4025  Sterimol/L: 12.2838 
 
 Surface and Volume Properties
  Accessible surface: 394.109  Positive charged surface: 317.456  Negative charged surface: 76.6533  Volume: 196.75
  Hydrophobic surface: 339.629  Hydrophilic surface: 54.48
 
 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


MMs00456562
AURORAFEINCHEMIE-ZINC03734848