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ENAMINE-ZINC05827878

 MMsINC code: MMs01641777
Type: Neutral
Formula: C25H19N2O3+
SMILES:   O(\C(=C/c1[nH+]ccn1C(=O)c1ccccc1)\c1ccccc1)C(=O)c1ccccc1
InChI:   InChI=1/C25H18N2O3/c28-24(20-12-6-2-7-13-20)27-17-16-26-23(27)18-22(19-10-4-1-5-11-19)30-25(29)21-14-8-3-9-15-21/h1-18H/p+1/b22-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.438 g/mol  logS: -6.24312  SlogP: 4.3458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199036  Sterimol/B1: 2.54669  Sterimol/B2: 3.56857  Sterimol/B3: 5.16053
  Sterimol/B4: 10.5941  Sterimol/L: 15.2789 
 
 Surface and Volume Properties
  Accessible surface: 647.821  Positive charged surface: 392.422  Negative charged surface: 255.399  Volume: 388.875
  Hydrophobic surface: 532.269  Hydrophilic surface: 115.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01641778
ENAMINE-ZINC05827878