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PUBCHEM-ZINC03679042

 MMsINC code: MMs03040373
Type: Neutral
Formula: C20H20N2O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1ccc(cc1)CC
InChI:   InChI=1/C20H20N2O2/c1-2-12-7-9-13(10-8-12)18-19-15(11-17(22-18)20(23)24)14-5-3-4-6-16(14)21-19/h3-10,17-18,21-22H,2,11H2,1H3,(H,23,24)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -4.50495  SlogP: 3.51404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104074  Sterimol/B1: 3.29279  Sterimol/B2: 3.29388  Sterimol/B3: 4.34938
  Sterimol/B4: 8.53335  Sterimol/L: 15.3733 
 
 Surface and Volume Properties
  Accessible surface: 570.618  Positive charged surface: 343.344  Negative charged surface: 221.794  Volume: 315.125
  Hydrophobic surface: 417.499  Hydrophilic surface: 153.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.