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AURORAFEINCHEMIE-ZINC03678452

 MMsINC code: MMs00456523
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(C)c1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C20H20N2O3/c1-24-13-7-5-6-12(10-13)18-19-15(11-17(22-18)20(23)25-2)14-8-3-4-9-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.97852  SlogP: 3.04867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171874  Sterimol/B1: 2.88011  Sterimol/B2: 5.53062  Sterimol/B3: 6.114
  Sterimol/B4: 6.11921  Sterimol/L: 14.4443 
 
 Surface and Volume Properties
  Accessible surface: 590.198  Positive charged surface: 416.98  Negative charged surface: 169.04  Volume: 322.875
  Hydrophobic surface: 518.359  Hydrophilic surface: 71.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00456524
AURORAFEINCHEMIE-ZINC03678452