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APOLLO-ZINC04202604

 MMsINC code: MMs00056838
Type: Tautomer
Formula: C12H17N
SMILES:   N1CC(CCC1)Cc1ccccc1
InChI:   InChI=1/C12H17N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-3,5-6,12-13H,4,7-10H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -1.81556  SlogP: 2.22867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11418  Sterimol/B1: 2.48854  Sterimol/B2: 3.29548  Sterimol/B3: 3.94305
  Sterimol/B4: 4.14657  Sterimol/L: 12.2073 
 
 Surface and Volume Properties
  Accessible surface: 397.432  Positive charged surface: 287.298  Negative charged surface: 110.134  Volume: 197
  Hydrophobic surface: 365.774  Hydrophilic surface: 31.658
 
 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:


MMs00056837
APOLLO-ZINC04202604