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PUBCHEM-ZINC04792797

 MMsINC code: MMs03171845
Type: Neutral
Formula: C9H19N
SMILES:   N(C)C1CCCCCCC1
InChI:   InChI=1/C9H19N/c1-10-9-7-5-3-2-4-6-8-9/h9-10H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.258 g/mol  logS: -1.85906  SlogP: 2.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310464  Sterimol/B1: 2.68621  Sterimol/B2: 3.78551  Sterimol/B3: 4.05445
  Sterimol/B4: 4.2234  Sterimol/L: 10.1198 
 
 Surface and Volume Properties
  Accessible surface: 344.803  Positive charged surface: 287.051  Negative charged surface: 57.7518  Volume: 168.625
  Hydrophobic surface: 323.84  Hydrophilic surface: 20.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03171846
PUBCHEM-ZINC04792797