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ENAMINE-ZINC02642738

 MMsINC code: MMs01269908
Type: Neutral
Formula: C17H21N3O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc(nc2c1cccc2)C
InChI:   InChI=1/C17H21N3O2/c1-13-12-15(14-4-2-3-5-16(14)19-13)17(21)18-6-7-20-8-10-22-11-9-20/h2-5,12H,6-11H2,1H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -2.62231  SlogP: 1.60522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234031  Sterimol/B1: 1.97502  Sterimol/B2: 2.99839  Sterimol/B3: 3.26543
  Sterimol/B4: 8.89415  Sterimol/L: 16.9026 
 
 Surface and Volume Properties
  Accessible surface: 560.512  Positive charged surface: 408.073  Negative charged surface: 147.396  Volume: 298
  Hydrophobic surface: 494.293  Hydrophilic surface: 66.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01269909
ENAMINE-ZINC02642738