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NCID-ZINC01680010

 MMsINC code: MMs02314469
Type: Neutral
Formula: C11H26N+
SMILES:   [NH3+]C(CC(C)(C)C)CC(C)(C)C
InChI:   InChI=1/C11H25N/c1-10(2,3)7-9(12)8-11(4,5)6/h9H,7-8,12H2,1-6H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.336 g/mol  logS: -3.40679  SlogP: 2.4693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175856  Sterimol/B1: 2.35446  Sterimol/B2: 2.92121  Sterimol/B3: 3.96785
  Sterimol/B4: 4.79799  Sterimol/L: 12.2405 
 
 Surface and Volume Properties
  Accessible surface: 418.453  Positive charged surface: 322.408  Negative charged surface: 96.0456  Volume: 219.875
  Hydrophobic surface: 289.441  Hydrophilic surface: 129.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02314470
NCID-ZINC01680010