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NCID-ZINC01713198

 MMsINC code: MMs02339753
Type: Tautomer
Formula: C5H11N
SMILES:   NCC=C(C)C
InChI:   InChI=1/C5H11N/c1-5(2)3-4-6/h3H,4,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.64457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.15 g/mol  logS: -0.43893  SlogP: 0.9113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102647  Sterimol/B1: 1.969  Sterimol/B2: 2.5625  Sterimol/B3: 2.88187
  Sterimol/B4: 4.62696  Sterimol/L: 9.13727 
 
 Surface and Volume Properties
  Accessible surface: 281.072  Positive charged surface: 206.11  Negative charged surface: 74.9628  Volume: 106.875
  Hydrophobic surface: 191.929  Hydrophilic surface: 89.143
 
 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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Parent related molecule:


MMs02339752
NCID-ZINC01713198