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ACROSORGANICS-ZINC01672634

 MMsINC code: MMs00010539
Type: Neutral
Formula: C5H13N
SMILES:   N(CCCC)C
InChI:   InChI=1/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.00797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.40168  SlogP: 1.0059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756171  Sterimol/B1: 2.54508  Sterimol/B2: 2.58459  Sterimol/B3: 2.64449
  Sterimol/B4: 3.03117  Sterimol/L: 10.8153 
 
 Surface and Volume Properties
  Accessible surface: 300.52  Positive charged surface: 259.705  Negative charged surface: 40.815  Volume: 115.125
  Hydrophobic surface: 250.346  Hydrophilic surface: 50.174
 
 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


MMs00010540
ACROSORGANICS-ZINC01672634