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ENAMINE-ZINC04218860

 MMsINC code: MMs01535917
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)=21.584 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: 0.303504  Sterimol/B1: 2.50645  Sterimol/B2: 3.52503  Sterimol/B3: 4.36709
  Sterimol/B4: 4.42224  Sterimol/L: 9.89836 
 
 Surface and Volume Properties
  Accessible surface: 347.906  Positive charged surface: 284.359  Negative charged surface: 63.5469  Volume: 173.875
  Hydrophobic surface: 288.027  Hydrophilic surface: 59.879
 
 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:


MMs01535916
ENAMINE-ZINC04218860