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ACDBLOCKS-ZINC03882927

 MMsINC code: MMs00001844
Type: Tautomer
Formula: C16H23N
SMILES:   N1Cc2c(cccc2)C(CC12CCCCC2)C
InChI:   InChI=1/C16H23N/c1-13-11-16(9-5-2-6-10-16)17-12-14-7-3-4-8-15(13)14/h3-4,7-8,13,17H,2,5-6,9-12H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.367 g/mol  logS: -3.49738  SlogP: 4.2527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156722  Sterimol/B1: 2.29613  Sterimol/B2: 3.25921  Sterimol/B3: 4.36679
  Sterimol/B4: 7.31579  Sterimol/L: 12.9416 
 
 Surface and Volume Properties
  Accessible surface: 444.914  Positive charged surface: 311.825  Negative charged surface: 133.088  Volume: 250.25
  Hydrophobic surface: 411.609  Hydrophilic surface: 33.305
 
 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:


MMs00001843
ACDBLOCKS-ZINC03882927