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NCID-ZINC05179318

 MMsINC code: MMs02445733
Type: Tautomer
Formula: C11H22N2
SMILES:   NCC1C2CC(CC2)C1CCCN
InChI:   InChI=1/C11H22N2/c12-5-1-2-10-8-3-4-9(6-8)11(10)7-13/h8-11H,1-7,12-13H2/t8-,9+,10+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -1.83891  SlogP: 1.3463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133611  Sterimol/B1: 2.41178  Sterimol/B2: 2.81634  Sterimol/B3: 3.97381
  Sterimol/B4: 7.38519  Sterimol/L: 11.9485 
 
 Surface and Volume Properties
  Accessible surface: 408.826  Positive charged surface: 337.381  Negative charged surface: 71.4446  Volume: 207.5
  Hydrophobic surface: 283.137  Hydrophilic surface: 125.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02445732
NCID-ZINC05179318