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PUBCHEM-ZINC05837983

 MMsINC code: MMs03409089
Type: Neutral
Formula: C10H23N
SMILES:   N(C(CCC)C)C(CCC)C
InChI:   InChI=1/C10H23N/c1-5-7-9(3)11-10(4)8-6-2/h9-11H,5-8H2,1-4H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.36215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.301 g/mol  logS: -2.1003  SlogP: 2.9532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11  Sterimol/B1: 2.55371  Sterimol/B2: 2.66501  Sterimol/B3: 3.10423
  Sterimol/B4: 6.87335  Sterimol/L: 10.9338 
 
 Surface and Volume Properties
  Accessible surface: 410.095  Positive charged surface: 313.857  Negative charged surface: 96.2375  Volume: 200.75
  Hydrophobic surface: 314.802  Hydrophilic surface: 95.293
 
 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


MMs03409090
PUBCHEM-ZINC05837983