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CHEMBRIDGE-ZINC02891060

 MMsINC code: MMs00736755
Type: Neutral
Formula: C17H27N3O
SMILES:   O=C(NC1CC(NC(C1)(C)C)(C)C)Nc1ccc(cc1)C
InChI:   InChI=1/C17H27N3O/c1-12-6-8-13(9-7-12)18-15(21)19-14-10-16(2,3)20-17(4,5)11-14/h6-9,14,20H,10-11H2,1-5H3,(H2,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -3.53027  SlogP: 3.42572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986243  Sterimol/B1: 2.96525  Sterimol/B2: 4.36378  Sterimol/B3: 4.84729
  Sterimol/B4: 4.89204  Sterimol/L: 16.6827 
 
 Surface and Volume Properties
  Accessible surface: 571.299  Positive charged surface: 391.497  Negative charged surface: 179.802  Volume: 307.125
  Hydrophobic surface: 436.694  Hydrophilic surface: 134.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00736756
CHEMBRIDGE-ZINC02891060