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ENAMINE-ZINC02558437

 MMsINC code: MMs01251869
Type: Neutral
Formula: C11H24N+
SMILES:   [NH3+]C1CCC(CC1)C(CC)(C)C
InChI:   InChI=1/C11H23N/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10H,4-8,12H2,1-3H3/p+1/t9-,10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -3.30475  SlogP: 2.2233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18825  Sterimol/B1: 2.995  Sterimol/B2: 3.21585  Sterimol/B3: 3.74168
  Sterimol/B4: 4.78014  Sterimol/L: 11.2508 
 
 Surface and Volume Properties
  Accessible surface: 393.377  Positive charged surface: 324.823  Negative charged surface: 68.5541  Volume: 209.125
  Hydrophobic surface: 289.208  Hydrophilic surface: 104.169
 
 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


MMs01251870
ENAMINE-ZINC02558437