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NCID-ZINC01568908

 MMsINC code: MMs02229632
Type: Tautomer
Formula: C6H11N
SMILES:   NCC(C)=C=CC
InChI:   InChI=1/C6H11N/c1-3-4-6(2)5-7/h3H,5,7H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.76294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 97.161 g/mol  logS: -0.32588  SlogP: 1.0664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131449  Sterimol/B1: 2.56995  Sterimol/B2: 3.03817  Sterimol/B3: 3.50932
  Sterimol/B4: 4.00477  Sterimol/L: 9.74662 
 
 Surface and Volume Properties
  Accessible surface: 315.594  Positive charged surface: 228.402  Negative charged surface: 87.1917  Volume: 123.375
  Hydrophobic surface: 222.361  Hydrophilic surface: 93.233
 
 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:


MMs02229631
NCID-ZINC01568908