MMsINC Database Search


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MMsINC code: MMs00779413

Type: Neutral
Formula: C₂₄H₁₈N₂O₂

SMILES:

O(CC(=O)c1c2c(n(c1)Cc1ccccc1C#N)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.1 kcal/mol

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

Topological Properties
Globularity: 0.0518975	Sterimol/B1: 3.68826	Sterimol/B2: 3.77093	Sterimol/B3: 4.53123
Sterimol/B4: 7.76881	Sterimol/L: 17.1215

Surface and Volume Properties
Accessible surface: 633.078	Positive charged surface: 324.089	Negative charged surface: 302.878	Volume: 363.125
Hydrophobic surface: 524.926	Hydrophilic surface: 108.152

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.