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CHEMBRIDGE-ZINC00448404

 MMsINC code: MMs00617969
Type: Neutral
Formula: C16H18N2O2
SMILES:   O=C1CCCc2c1n(c1c2cc(cc1)C)CCC(=O)N
InChI:   InChI=1/C16H18N2O2/c1-10-5-6-13-12(9-10)11-3-2-4-14(19)16(11)18(13)8-7-15(17)20/h5-6,9H,2-4,7-8H2,1H3,(H2,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -2.92858  SlogP: 2.61049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773793  Sterimol/B1: 2.89054  Sterimol/B2: 2.91437  Sterimol/B3: 3.31164
  Sterimol/B4: 8.50919  Sterimol/L: 13.6297 
 
 Surface and Volume Properties
  Accessible surface: 501.945  Positive charged surface: 325.932  Negative charged surface: 170.385  Volume: 264.375
  Hydrophobic surface: 360.008  Hydrophilic surface: 141.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.