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PUBCHEM-ZINC05818698

 MMsINC code: MMs03397859
Type: Neutral
Formula: C16H21N3O
SMILES:   OC(CN1CCc2n(C)c(nc2C1)C)c1ccccc1
InChI:   InChI=1/C16H21N3O/c1-12-17-14-10-19(9-8-15(14)18(12)2)11-16(20)13-6-4-3-5-7-13/h3-7,16,20H,8-11H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -1.80192  SlogP: 2.54129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447328  Sterimol/B1: 2.3808  Sterimol/B2: 3.3859  Sterimol/B3: 3.81199
  Sterimol/B4: 6.03378  Sterimol/L: 16.4384 
 
 Surface and Volume Properties
  Accessible surface: 530.492  Positive charged surface: 379.263  Negative charged surface: 151.229  Volume: 280
  Hydrophobic surface: 462.682  Hydrophilic surface: 67.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03397860
PUBCHEM-ZINC05818698