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PUBCHEM-ZINC06871163

 MMsINC code: MMs03884624
Type: Neutral
Formula: C19H24N2
SMILES:   n1(c2c(cc(cc2)CNC(C)(C)C)c2c1cccc2)CC
InChI:   InChI=1/C19H24N2/c1-5-21-17-9-7-6-8-15(17)16-12-14(10-11-18(16)21)13-20-19(2,3)4/h6-12,20H,5,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -4.46481  SlogP: 5.2353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583033  Sterimol/B1: 2.35858  Sterimol/B2: 2.781  Sterimol/B3: 4.10232
  Sterimol/B4: 8.32049  Sterimol/L: 15.1478 
 
 Surface and Volume Properties
  Accessible surface: 559.386  Positive charged surface: 347.172  Negative charged surface: 200.562  Volume: 307.375
  Hydrophobic surface: 467.088  Hydrophilic surface: 92.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03884625
PUBCHEM-ZINC06871163