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NCID-ZINC04722622

 MMsINC code: MMs02397724
Type: Neutral
Formula: C5H11N
SMILES:   N1C(C)(C)C1C
InChI:   InChI=1/C5H11N/c1-4-5(2,3)6-4/h4,6H,1-3H3/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=22.1077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.15 g/mol  logS: -0.48795  SlogP: 0.7567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.238368  Sterimol/B1: 2.71186  Sterimol/B2: 3.10975  Sterimol/B3: 3.54446
  Sterimol/B4: 3.70106  Sterimol/L: 8.43825 
 
 Surface and Volume Properties
  Accessible surface: 270.248  Positive charged surface: 183.118  Negative charged surface: 87.1297  Volume: 107.125
  Hydrophobic surface: 233.837  Hydrophilic surface: 36.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02397725
NCID-ZINC04722622