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ACROSORGANICS-ZINC04658586

 MMsINC code: MMs00018444
Type: Neutral
Formula: C4H11N
SMILES:   NCC(C)C
InChI:   InChI=1/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.50629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.139 g/mol  logS: -0.01265  SlogP: 0.6011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239508  Sterimol/B1: 2.08924  Sterimol/B2: 2.73841  Sterimol/B3: 3.07674
  Sterimol/B4: 4.77349  Sterimol/L: 8.15095 
 
 Surface and Volume Properties
  Accessible surface: 258.777  Positive charged surface: 205.563  Negative charged surface: 53.2135  Volume: 96.125
  Hydrophobic surface: 154.517  Hydrophilic surface: 104.26
 
 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


MMs00018445
ACROSORGANICS-ZINC04658586