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PUBCHEM-ZINC04776668

 MMsINC code: MMs03169802
Type: Neutral
Formula: C18H20N2O3
SMILES:   OC(=O)c1ccccc1NC(=O)Nc1c(cccc1CC)CC
InChI:   InChI=1/C18H20N2O3/c1-3-12-8-7-9-13(4-2)16(12)20-18(23)19-15-11-6-5-10-14(15)17(21)22/h5-11H,3-4H2,1-2H3,(H,21,22)(H2,19,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -4.57283  SlogP: 4.15354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874521  Sterimol/B1: 2.43724  Sterimol/B2: 3.14424  Sterimol/B3: 3.74795
  Sterimol/B4: 9.13889  Sterimol/L: 14.3406 
 
 Surface and Volume Properties
  Accessible surface: 561.988  Positive charged surface: 343.816  Negative charged surface: 218.172  Volume: 306.625
  Hydrophobic surface: 400.308  Hydrophilic surface: 161.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03169803
PUBCHEM-ZINC04776668