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NCID-ZINC01587810

 MMsINC code: MMs02243515
Type: Neutral
Formula: C4H11N
SMILES:   N(C(C)C)C
InChI:   InChI=1/C4H11N/c1-4(2)5-3/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.074079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.139 g/mol  logS: -0.0119  SlogP: 0.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180024  Sterimol/B1: 2.5128  Sterimol/B2: 2.69695  Sterimol/B3: 2.76835
  Sterimol/B4: 4.43838  Sterimol/L: 8.24167 
 
 Surface and Volume Properties
  Accessible surface: 260.748  Positive charged surface: 212.542  Negative charged surface: 48.206  Volume: 98
  Hydrophobic surface: 195.753  Hydrophilic surface: 64.995
 
 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


MMs02243516
NCID-ZINC01587810