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ENAMINE-ZINC03439956

 MMsINC code: MMs01443378
Type: Neutral
Formula: C19H28N2O2
SMILES:   O1CCN(CC1)C1(CCCCC1)CNC(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H28N2O2/c1-16-5-7-17(8-6-16)18(22)20-15-19(9-3-2-4-10-19)21-11-13-23-14-12-21/h5-8H,2-4,9-15H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.445 g/mol  logS: -3.66544  SlogP: 2.75992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137473  Sterimol/B1: 3.03747  Sterimol/B2: 4.65966  Sterimol/B3: 5.36037
  Sterimol/B4: 5.45266  Sterimol/L: 15.054 
 
 Surface and Volume Properties
  Accessible surface: 570.051  Positive charged surface: 411.716  Negative charged surface: 158.335  Volume: 326.875
  Hydrophobic surface: 524.525  Hydrophilic surface: 45.526
 
 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


MMs01443379
ENAMINE-ZINC03439956