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IBS-ZINC00142616

 MMsINC code: MMs01730813
Type: Tautomer
Formula: C15H20N2
SMILES:   [nH]1cc(c2c1cccc2)CN1CCCCC1C
InChI:   InChI=1/C15H20N2/c1-12-6-4-5-9-17(12)11-13-10-16-15-8-3-2-7-14(13)15/h2-3,7-8,10,12,16H,4-6,9,11H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -2.62759  SlogP: 3.8087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103538  Sterimol/B1: 2.77258  Sterimol/B2: 2.96768  Sterimol/B3: 3.78112
  Sterimol/B4: 6.3718  Sterimol/L: 12.8862 
 
 Surface and Volume Properties
  Accessible surface: 458.568  Positive charged surface: 313.282  Negative charged surface: 141.641  Volume: 246.375
  Hydrophobic surface: 384.538  Hydrophilic surface: 74.03
 
 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:


MMs01730812
IBS-ZINC00142616