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ENAMINE-ZINC04218862

 MMsINC code: MMs01535921
Type: Tautomer
Formula: C10H19N
SMILES:   NC1CC2C(CC1)CCCC2
InChI:   InChI=1/C10H19N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7,11H2/t8-,9+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.71188  SlogP: 2.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234711  Sterimol/B1: 2.35339  Sterimol/B2: 3.74256  Sterimol/B3: 3.92552
  Sterimol/B4: 4.16628  Sterimol/L: 10.601 
 
 Surface and Volume Properties
  Accessible surface: 348.983  Positive charged surface: 290.849  Negative charged surface: 58.1339  Volume: 174.25
  Hydrophobic surface: 288.469  Hydrophilic surface: 60.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01535920
ENAMINE-ZINC04218862