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NCID-ZINC05521603

 MMsINC code: MMs02470540
Type: Tautomer
Formula: C8H15N
SMILES:   N1(CC(C=C(C1)C)C)C
InChI:   InChI=1/C8H15N/c1-7-4-8(2)6-9(3)5-7/h4,7H,5-6H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.215 g/mol  logS: -0.24373  SlogP: 1.5142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140217  Sterimol/B1: 2.38655  Sterimol/B2: 2.54301  Sterimol/B3: 3.27636
  Sterimol/B4: 7.13692  Sterimol/L: 8.98619 
 
 Surface and Volume Properties
  Accessible surface: 335.255  Positive charged surface: 275.88  Negative charged surface: 59.3749  Volume: 151
  Hydrophobic surface: 294.418  Hydrophilic surface: 40.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02470539
NCID-ZINC05521603