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CHEMBLOCK-ZINC00032735

 MMsINC code: MMs00485860
Type: Neutral
Formula: C16H25N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1)CNC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C16H25N3O2/c1-15(2)9-13(10-16(3,4)18-15)17-11-12-6-5-7-14(8-12)19(20)21/h5-8,13,17-18H,9-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -3.54377  SlogP: 3.26  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956522  Sterimol/B1: 2.57609  Sterimol/B2: 2.72827  Sterimol/B3: 4.87915
  Sterimol/B4: 6.75717  Sterimol/L: 15.1299 
 
 Surface and Volume Properties
  Accessible surface: 552.778  Positive charged surface: 332.562  Negative charged surface: 220.216  Volume: 295.75
  Hydrophobic surface: 377.26  Hydrophilic surface: 175.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00485861
CHEMBLOCK-ZINC00032735