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PUBCHEM-ZINC05759250

 MMsINC code: MMs03373230
Type: Neutral
Formula: C9H19N
SMILES:   N1(CCCCC1)CC(C)C
InChI:   InChI=1/C9H19N/c1-9(2)8-10-6-4-3-5-7-10/h9H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.03983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.258 g/mol  logS: -0.97333  SlogP: 2.1283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183249  Sterimol/B1: 2.56305  Sterimol/B2: 3.64572  Sterimol/B3: 3.92655
  Sterimol/B4: 4.1614  Sterimol/L: 11.2056 
 
 Surface and Volume Properties
  Accessible surface: 363.842  Positive charged surface: 296.744  Negative charged surface: 67.098  Volume: 171
  Hydrophobic surface: 322.125  Hydrophilic surface: 41.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs03373231
PUBCHEM-ZINC05759250