MMsINC Database Search


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MMsINC code: MMs01366972

Type: Neutral
Formula: C₂₄H₁₈N₂O₄

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)Nc1ccccc1-c1ccccc1)=O

InChI:

InChI=1/C24H18N2O4/c27-22-14-19(18-11-5-7-13-21(18)25-22)24(29)30-15-23(28)26-20-12-6-4-10-17(20)16-8-2-1-3-9-16/h1-14H,15H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.187 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -7.05576	SlogP: 3.871	Reactive groups: 0

Topological Properties
Globularity: 0.0229383	Sterimol/B1: 2.48827	Sterimol/B2: 2.61546	Sterimol/B3: 3.921
Sterimol/B4: 9.00911	Sterimol/L: 17.6587

Surface and Volume Properties
Accessible surface: 658.31	Positive charged surface: 352.282	Negative charged surface: 301.784	Volume: 369.5
Hydrophobic surface: 520.747	Hydrophilic surface: 137.563

Pharmacophoric Properties
Hydrogen bond donors: 2	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.