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OAKWOOD-ZINC04244803

 MMsINC code: MMs02549508
Type: Tautomer
Formula: C16H20N2
SMILES:   n1ccccc1CNCc1ccc(cc1)C(C)C
InChI:   InChI=1/C16H20N2/c1-13(2)15-8-6-14(7-9-15)11-17-12-16-5-3-4-10-18-16/h3-10,13,17H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.35 g/mol  logS: -3.29242  SlogP: 4.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849553  Sterimol/B1: 3.2222  Sterimol/B2: 3.94493  Sterimol/B3: 4.22061
  Sterimol/B4: 4.2882  Sterimol/L: 16.2203 
 
 Surface and Volume Properties
  Accessible surface: 525.59  Positive charged surface: 363.204  Negative charged surface: 162.386  Volume: 266
  Hydrophobic surface: 448.216  Hydrophilic surface: 77.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02549507
OAKWOOD-ZINC04244803