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NCID-ZINC01666121

 MMsINC code: MMs02302281
Type: Tautomer
Formula: C7H15N
SMILES:   N1(CCCCCC1)C
InChI:   InChI=1/C7H15N/c1-8-6-4-2-3-5-7-8/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -0.44435  SlogP: 1.4922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228613  Sterimol/B1: 2.68102  Sterimol/B2: 3.3981  Sterimol/B3: 3.79695
  Sterimol/B4: 4.17378  Sterimol/L: 8.7619 
 
 Surface and Volume Properties
  Accessible surface: 306.902  Positive charged surface: 271.949  Negative charged surface: 34.9521  Volume: 136.625
  Hydrophobic surface: 305.918  Hydrophilic surface: 0.98399999999998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02302280
NCID-ZINC01666121