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ENAMINE-ZINC03533393

 MMsINC code: MMs01494945
Type: Tautomer
Formula: C23H18N2O3
SMILES:   O(C(=O)c1cc2nc(n(c2cc1)-c1ccccc1)C)CC(=O)c1ccccc1
InChI:   InChI=1/C23H18N2O3/c1-16-24-20-14-18(12-13-21(20)25(16)19-10-6-3-7-11-19)23(27)28-15-22(26)17-8-4-2-5-9-17/h2-14H,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.408 g/mol  logS: -5.99572  SlogP: 4.37362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163863  Sterimol/B1: 2.41933  Sterimol/B2: 3.24363  Sterimol/B3: 3.60459
  Sterimol/B4: 7.39069  Sterimol/L: 20.2591 
 
 Surface and Volume Properties
  Accessible surface: 660.741  Positive charged surface: 358.53  Negative charged surface: 302.211  Volume: 357.875
  Hydrophobic surface: 558.566  Hydrophilic surface: 102.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01494944
ENAMINE-ZINC03533393