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ACROSORGANICS-ZINC01648991

 MMsINC code: MMs00010258
Type: Neutral
Formula: C5H13N
SMILES:   N(C(C)C)CC
InChI:   InChI=1/C5H13N/c1-4-6-5(2)3/h5-6H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.3352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.33911  SlogP: 1.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152167  Sterimol/B1: 2.50668  Sterimol/B2: 3.18225  Sterimol/B3: 3.34416
  Sterimol/B4: 3.77376  Sterimol/L: 9.53292 
 
 Surface and Volume Properties
  Accessible surface: 293.531  Positive charged surface: 223.836  Negative charged surface: 69.6946  Volume: 113.25
  Hydrophobic surface: 211.922  Hydrophilic surface: 81.609
 
 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


MMs00010259
ACROSORGANICS-ZINC01648991