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AURORAFEINCHEMIE-ZINC01668276

 MMsINC code: MMs00448754
Type: Tautomer
Formula: C15H17N
SMILES:   NC(Cc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C15H17N/c1-12-7-9-13(10-8-12)11-15(16)14-5-3-2-4-6-14/h2-10,15H,11,16H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.308 g/mol  logS: -3.35309  SlogP: 3.33299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419154  Sterimol/B1: 3.06931  Sterimol/B2: 3.24632  Sterimol/B3: 3.67352
  Sterimol/B4: 3.70555  Sterimol/L: 15.2106 
 
 Surface and Volume Properties
  Accessible surface: 462.01  Positive charged surface: 276.742  Negative charged surface: 185.269  Volume: 235.375
  Hydrophobic surface: 419.845  Hydrophilic surface: 42.165
 
 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:


MMs00448753
AURORAFEINCHEMIE-ZINC01668276