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ACROSORGANICS-ZINC01661184

MMsINC code: MMs00010344

Type: Neutral
Formula: C4H11N
SMILES:   N(CC)CC
InChI:   InChI=1/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-7.50951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.139 g/mol  logS: -0.0119  SlogP: 0.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101216  Sterimol/B1: 2.25088  Sterimol/B2: 2.46556  Sterimol/B3: 2.61289
  Sterimol/B4: 3.13925  Sterimol/L: 9.66246 
 
 Surface and Volume Properties
  Accessible surface: 269.896  Positive charged surface: 216.74  Negative charged surface: 53.156  Volume: 97.875
  Hydrophobic surface: 203.06  Hydrophilic surface: 66.836
 
 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


MMs00010345
ACROSORGANICS-ZINC01661184