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ACDBLOCKS-ZINC03734605

 MMsINC code: MMs00001580
Type: Tautomer
Formula: C10H19N
SMILES:   N1CCCCC1C1CCCC1
InChI:   InChI=1/C10H19N/c1-2-6-9(5-1)10-7-3-4-8-11-10/h9-11H,1-8H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -1.77078  SlogP: 2.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178192  Sterimol/B1: 2.50441  Sterimol/B2: 2.84817  Sterimol/B3: 4.22935
  Sterimol/B4: 4.33116  Sterimol/L: 11.084 
 
 Surface and Volume Properties
  Accessible surface: 365.681  Positive charged surface: 306.698  Negative charged surface: 58.9836  Volume: 178.125
  Hydrophobic surface: 357.208  Hydrophilic surface: 8.473
 
 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:


MMs00001579
ACDBLOCKS-ZINC03734605