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ACDBLOCKS-ZINC02582660

 MMsINC code: MMs00001087
Type: Tautomer
Formula: C13H19N
SMILES:   N1CCCCCC1c1ccccc1C
InChI:   InChI=1/C13H19N/c1-11-7-4-5-8-12(11)13-9-3-2-6-10-14-13/h4-5,7-8,13-14H,2-3,6,9-10H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.55522  SlogP: 3.29522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150787  Sterimol/B1: 2.30172  Sterimol/B2: 2.75159  Sterimol/B3: 4.247
  Sterimol/B4: 6.14038  Sterimol/L: 12.1767 
 
 Surface and Volume Properties
  Accessible surface: 408.532  Positive charged surface: 284.294  Negative charged surface: 124.238  Volume: 211.75
  Hydrophobic surface: 397.017  Hydrophilic surface: 11.515
 
 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:


MMs00001086
ACDBLOCKS-ZINC02582660