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NCID-ZINC04963565

 MMsINC code: MMs02420209
Type: Tautomer
Formula: C11H21N
SMILES:   N1CCC2(CC(CCC2)C)CC1
InChI:   InChI=1/C11H21N/c1-10-3-2-4-11(9-10)5-7-12-8-6-11/h10,12H,2-9H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -3.10091  SlogP: 2.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311459  Sterimol/B1: 2.40974  Sterimol/B2: 3.42293  Sterimol/B3: 4.13702
  Sterimol/B4: 6.08376  Sterimol/L: 9.84627 
 
 Surface and Volume Properties
  Accessible surface: 365.396  Positive charged surface: 301.57  Negative charged surface: 63.8252  Volume: 192.625
  Hydrophobic surface: 315.919  Hydrophilic surface: 49.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02420208
NCID-ZINC04963565