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PUBCHEM-ZINC03640382

 MMsINC code: MMs03030995
Type: Neutral
Formula: C11H21N
SMILES:   N(CC1CCC=CC1)(CC)CC
InChI:   InChI=1/C11H21N/c1-3-12(4-2)10-11-8-6-5-7-9-11/h5-6,11H,3-4,7-10H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -1.1529  SlogP: 2.6845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207383  Sterimol/B1: 2.0872  Sterimol/B2: 3.71157  Sterimol/B3: 4.11737
  Sterimol/B4: 6.68018  Sterimol/L: 11.1271 
 
 Surface and Volume Properties
  Accessible surface: 403.387  Positive charged surface: 309.881  Negative charged surface: 93.5058  Volume: 203
  Hydrophobic surface: 328.665  Hydrophilic surface: 74.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03030996
PUBCHEM-ZINC03640382