MMsINC Database Search


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MMsINC code: MMs01713921

Type: Neutral
Formula: C₂₂H₁₄N₂O₃

SMILES:

O(CC(Oc1ccc(cc1)-c1ccc(cc1)C#N)=O)c1ccccc1C#N

InChI:

InChI=1/C22H14N2O3/c23-13-16-5-7-17(8-6-16)18-9-11-20(12-10-18)27-22(25)15-26-21-4-2-1-3-19(21)14-24/h1-12H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.109 kcal/mol

Physical Properties
Molecular Weight: 354.365 g/mol	logS: -6.704	SlogP: 4.08137	Reactive groups: 0

Topological Properties
Globularity: 0.0346582	Sterimol/B1: 3.44363	Sterimol/B2: 3.87643	Sterimol/B3: 3.92096
Sterimol/B4: 5.30265	Sterimol/L: 22.3252

Surface and Volume Properties
Accessible surface: 646.386	Positive charged surface: 314.393	Negative charged surface: 321.711	Volume: 340.125
Hydrophobic surface: 450.444	Hydrophilic surface: 195.942

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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Ions/Tautomers related molecules: no related molecules available.