MMsINC Database Search


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MMsINC code: MMs00779454

Type: Neutral
Formula: C₂₄H₁₈N₂O₂

SMILES:

O(CC(=O)c1c2c(n(c1)Cc1ccc(cc1)C#N)cccc2)c1ccccc1

InChI:

InChI=1/C24H18N2O2/c25-14-18-10-12-19(13-11-18)15-26-16-22(21-8-4-5-9-23(21)26)24(27)17-28-20-6-2-1-3-7-20/h1-13,16H,15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.246 kcal/mol

Physical Properties
Molecular Weight: 366.42 g/mol	logS: -5.83725	SlogP: 5.08938	Reactive groups: 0

Topological Properties
Globularity: 0.0612739	Sterimol/B1: 3.90813	Sterimol/B2: 4.7014	Sterimol/B3: 4.94821
Sterimol/B4: 8.16328	Sterimol/L: 17.2186

Surface and Volume Properties
Accessible surface: 655.223	Positive charged surface: 338.992	Negative charged surface: 310.121	Volume: 363.375
Hydrophobic surface: 517.707	Hydrophilic surface: 137.516

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.