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IBS-ZINC02272137

 MMsINC code: MMs01820516
Type: Neutral
Formula: C12H24N+
SMILES:   [NH+](CC1C(CC(=CC1C)C)C)(C)C
InChI:   InChI=1/C12H23N/c1-9-6-10(2)12(8-13(4)5)11(3)7-9/h6,10-12H,7-8H2,1-5H3/p+1/t10-,11+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -1.83493  SlogP: 1.3693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14648  Sterimol/B1: 2.19326  Sterimol/B2: 3.02264  Sterimol/B3: 3.9979
  Sterimol/B4: 7.45789  Sterimol/L: 12.2731 
 
 Surface and Volume Properties
  Accessible surface: 429.204  Positive charged surface: 359.781  Negative charged surface: 69.4238  Volume: 224.625
  Hydrophobic surface: 340.68  Hydrophilic surface: 88.524
 
 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


MMs01820517
IBS-ZINC02272137