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CHEMDIV-ZINC04004120

 MMsINC code: MMs00922351
Type: Tautomer
Formula: C15H24N2
SMILES:   N(C)(C)c1ccc(cc1)CNC1CCCCC1
InChI:   InChI=1/C15H24N2/c1-17(2)15-10-8-13(9-11-15)12-16-14-6-4-3-5-7-14/h8-11,14,16H,3-7,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.371 g/mol  logS: -2.52393  SlogP: 3.4413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044365  Sterimol/B1: 2.31527  Sterimol/B2: 2.71657  Sterimol/B3: 3.92178
  Sterimol/B4: 4.93321  Sterimol/L: 16.2526 
 
 Surface and Volume Properties
  Accessible surface: 511.986  Positive charged surface: 409.976  Negative charged surface: 102.01  Volume: 262.375
  Hydrophobic surface: 494.521  Hydrophilic surface: 17.465
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00922350
CHEMDIV-ZINC04004120