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ACROSORGANICS-ZINC01586365

MMsINC code: MMs00009535

Type: Neutral
Formula: C4H11N
SMILES:   NCCCC
InChI:   InChI=1/C4H11N/c1-2-3-4-5/h2-5H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-5.34348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.139 g/mol  logS: -0.3261  SlogP: 0.7452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107415  Sterimol/B1: 2.37854  Sterimol/B2: 2.5901  Sterimol/B3: 2.59142
  Sterimol/B4: 3.08669  Sterimol/L: 9.45385 
 
 Surface and Volume Properties
  Accessible surface: 262.44  Positive charged surface: 215.377  Negative charged surface: 47.0626  Volume: 95.5
  Hydrophobic surface: 173.34  Hydrophilic surface: 89.1
 
 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


MMs00009536
ACROSORGANICS-ZINC01586365