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PUBCHEM-ZINC00969920

 MMsINC code: MMs02746411
Type: Neutral
Formula: C20H20N2O3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChI:   InChI=1/C20H20N2O3/c23-19(17-8-4-5-9-18(17)20(24)25)22-16-12-10-15(11-13-16)21-14-6-2-1-3-7-14/h1-7,10-13,17-18,21H,8-9H2,(H,22,23)(H,24,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.13459  SlogP: 4.0357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637293  Sterimol/B1: 3.60332  Sterimol/B2: 3.74682  Sterimol/B3: 4.0485
  Sterimol/B4: 5.18173  Sterimol/L: 16.6255 
 
 Surface and Volume Properties
  Accessible surface: 584.542  Positive charged surface: 365.53  Negative charged surface: 219.012  Volume: 322.75
  Hydrophobic surface: 442.067  Hydrophilic surface: 142.475
 
 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


MMs02746412
PUBCHEM-ZINC00969920