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NCID-ZINC01587829

 MMsINC code: MMs02243524
Type: Neutral
Formula: C6H15N
SMILES:   NCCCC(C)C
InChI:   InChI=1/C6H15N/c1-6(2)4-3-5-7/h6H,3-5,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.55249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.193 g/mol  logS: -1.35654  SlogP: 1.3813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111036  Sterimol/B1: 2.13012  Sterimol/B2: 2.64007  Sterimol/B3: 3.21461
  Sterimol/B4: 4.73096  Sterimol/L: 10.6708 
 
 Surface and Volume Properties
  Accessible surface: 316.994  Positive charged surface: 254.455  Negative charged surface: 62.5394  Volume: 129.375
  Hydrophobic surface: 208.587  Hydrophilic surface: 108.407
 
 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


MMs02243525
NCID-ZINC01587829