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PUBCHEM-ZINC05650457

 MMsINC code: MMs03336746
Type: Neutral
Formula: C11H21N
SMILES:   N(CC)C1C2CC(CC2)C1(C)C
InChI:   InChI=1/C11H21N/c1-4-12-10-8-5-6-9(7-8)11(10,2)3/h8-10,12H,4-7H2,1-3H3/t8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -1.6591  SlogP: 2.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265025  Sterimol/B1: 3.37062  Sterimol/B2: 3.7147  Sterimol/B3: 4.16789
  Sterimol/B4: 4.36992  Sterimol/L: 11.2358 
 
 Surface and Volume Properties
  Accessible surface: 386.506  Positive charged surface: 292.649  Negative charged surface: 93.8569  Volume: 195.625
  Hydrophobic surface: 325.949  Hydrophilic surface: 60.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs03336747
PUBCHEM-ZINC05650457