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NCID-ZINC01609654

 MMsINC code: MMs02260712
Type: Tautomer
Formula: C7H13N
SMILES:   N1(C2CC(CC2)C1)C
InChI:   InChI=1/C7H13N/c1-8-5-6-2-3-7(8)4-6/h6-7H,2-5H2,1H3/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.188 g/mol  logS: -0.46775  SlogP: 1.1005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.517562  Sterimol/B1: 3.36633  Sterimol/B2: 3.66302  Sterimol/B3: 3.85874
  Sterimol/B4: 3.89519  Sterimol/L: 8.05997 
 
 Surface and Volume Properties
  Accessible surface: 289.945  Positive charged surface: 248.273  Negative charged surface: 41.6716  Volume: 126.5
  Hydrophobic surface: 284.849  Hydrophilic surface: 5.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02260711
NCID-ZINC01609654