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PUBCHEM-ZINC02000479

 MMsINC code: MMs02842784
Type: Neutral
Formula: C8H19N
SMILES:   N(C(CCCC)CC)C
InChI:   InChI=1/C8H19N/c1-4-6-7-8(5-2)9-3/h8-9H,4-7H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -1.44588  SlogP: 2.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115462  Sterimol/B1: 2.55407  Sterimol/B2: 3.10808  Sterimol/B3: 3.12752
  Sterimol/B4: 4.52959  Sterimol/L: 12.194 
 
 Surface and Volume Properties
  Accessible surface: 359.93  Positive charged surface: 292.019  Negative charged surface: 67.9114  Volume: 165.5
  Hydrophobic surface: 295.61  Hydrophilic surface: 64.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02842785
PUBCHEM-ZINC02000479