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CHEMDIV-ZINC06727358

 MMsINC code: MMs01002498
Type: Neutral
Formula: C19H27N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc2c(n(C)c(C)c2C)cc1
InChI:   InChI=1/C19H27N3O2/c1-14-15(2)21(3)18-6-5-16(13-17(14)18)19(23)20-7-4-8-22-9-11-24-12-10-22/h5-6,13H,4,7-12H2,1-3H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -2.57992  SlogP: 2.60644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164646  Sterimol/B1: 2.08106  Sterimol/B2: 3.01774  Sterimol/B3: 3.30579
  Sterimol/B4: 7.04467  Sterimol/L: 20.1659 
 
 Surface and Volume Properties
  Accessible surface: 634.985  Positive charged surface: 480.925  Negative charged surface: 148.254  Volume: 339.625
  Hydrophobic surface: 568.791  Hydrophilic surface: 66.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01002499
CHEMDIV-ZINC06727358