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IBS-ZINC04028827

 MMsINC code: MMs01875652
Type: Tautomer
Formula: C15H21N
SMILES:   N1C(C(CCC1C)C(C)=C)c1ccccc1
InChI:   InChI=1/C15H21N/c1-11(2)14-10-9-12(3)16-15(14)13-7-5-4-6-8-13/h4-8,12,14-16H,1,9-10H2,2-3H3/t12-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.34 g/mol  logS: -2.90153  SlogP: 3.7874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266954  Sterimol/B1: 2.2242  Sterimol/B2: 2.91983  Sterimol/B3: 5.14869
  Sterimol/B4: 6.2318  Sterimol/L: 11.9445 
 
 Surface and Volume Properties
  Accessible surface: 440.982  Positive charged surface: 292.536  Negative charged surface: 148.446  Volume: 242.625
  Hydrophobic surface: 380.954  Hydrophilic surface: 60.028
 
 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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MMs01875651
IBS-ZINC04028827