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AURORAFEINCHEMIE-ZINC03831025

 MMsINC code: MMs00456607
Type: Neutral
Formula: C11H22N+
SMILES:   [NH2+](C)C1(C2CC(CC2)C1(C)C)C
InChI:   InChI=1/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3/p+1/t8-,9+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.304 g/mol  logS: -1.63471  SlogP: 1.3944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.517154  Sterimol/B1: 2.12375  Sterimol/B2: 2.86467  Sterimol/B3: 4.85074
  Sterimol/B4: 6.57983  Sterimol/L: 9.92829 
 
 Surface and Volume Properties
  Accessible surface: 365.899  Positive charged surface: 299.814  Negative charged surface: 66.0843  Volume: 201
  Hydrophobic surface: 294.721  Hydrophilic surface: 71.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs00456608
AURORAFEINCHEMIE-ZINC03831025