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NCID-ZINC01733077

 MMsINC code: MMs02355636
Type: Tautomer
Formula: C11H19N
SMILES:   NCC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C11H19N/c12-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6,12H2/t7-,8+,9-,10+,11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.28 g/mol  logS: -3.31307  SlogP: 2.0174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.441252  Sterimol/B1: 3.20445  Sterimol/B2: 3.80317  Sterimol/B3: 3.98734
  Sterimol/B4: 4.70811  Sterimol/L: 9.87294 
 
 Surface and Volume Properties
  Accessible surface: 345.508  Positive charged surface: 288.458  Negative charged surface: 57.0496  Volume: 179.25
  Hydrophobic surface: 288.643  Hydrophilic surface: 56.865
 
 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:


MMs02355635
NCID-ZINC01733077