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PUBCHEM-ZINC00218739

 MMsINC code: MMs02641407
Type: Neutral
Formula: C18H20N2O2
SMILES:   o1cccc1CNC(=O)CCCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C18H20N2O2/c1-20-13-14(16-8-2-3-9-17(16)20)6-4-10-18(21)19-12-15-7-5-11-22-15/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -3.37955  SlogP: 4.03597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345312  Sterimol/B1: 2.40989  Sterimol/B2: 2.81331  Sterimol/B3: 3.99973
  Sterimol/B4: 7.58873  Sterimol/L: 18.2233 
 
 Surface and Volume Properties
  Accessible surface: 589.884  Positive charged surface: 377.773  Negative charged surface: 207.361  Volume: 302.375
  Hydrophobic surface: 508.521  Hydrophilic surface: 81.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.