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NCID-ZINC01873630

 MMsINC code: MMs02377146
Type: Neutral
Formula: C17H23N3O
SMILES:   OC(CN(CC)CC)c1cnc(nc1C)-c1ccccc1
InChI:   InChI=1/C17H23N3O/c1-4-20(5-2)12-16(21)15-11-18-17(19-13(15)3)14-9-7-6-8-10-14/h6-11,16,21H,4-5,12H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -3.61012  SlogP: 2.92272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485123  Sterimol/B1: 3.23336  Sterimol/B2: 3.29672  Sterimol/B3: 4.09912
  Sterimol/B4: 5.67986  Sterimol/L: 17.0851 
 
 Surface and Volume Properties
  Accessible surface: 550.846  Positive charged surface: 363.329  Negative charged surface: 182.338  Volume: 302.25
  Hydrophobic surface: 455.922  Hydrophilic surface: 94.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02377147
NCID-ZINC01873630