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PUBCHEM-ZINC05923312

 MMsINC code: MMs03445016
Type: Neutral
Formula: C10H21N
SMILES:   NC1C(CCCC1CC)CC
InChI:   InChI=1/C10H21N/c1-3-8-6-5-7-9(4-2)10(8)11/h8-10H,3-7,11H2,1-2H3/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -2.18702  SlogP: 2.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227101  Sterimol/B1: 2.61294  Sterimol/B2: 4.31397  Sterimol/B3: 4.32106
  Sterimol/B4: 4.43531  Sterimol/L: 11.2325 
 
 Surface and Volume Properties
  Accessible surface: 369.43  Positive charged surface: 286.19  Negative charged surface: 83.24  Volume: 185.625
  Hydrophobic surface: 280.771  Hydrophilic surface: 88.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03445017
PUBCHEM-ZINC05923312