MMsINC Database Search


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MMsINC code: MMs00657005

Type: Neutral
Formula: C₂₄H₁₈N₂O₅

SMILES:

O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C24H18N2O5/c1-31-24(30)17-8-5-9-18(12-17)25-21(27)16-10-11-19-20(13-16)23(29)26(22(19)28)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.958 kcal/mol

Physical Properties
Molecular Weight: 414.417 g/mol	logS: -6.05435	SlogP: 3.7881	Reactive groups: 0

Topological Properties
Globularity: 0.043747	Sterimol/B1: 2.30343	Sterimol/B2: 3.53129	Sterimol/B3: 4.72257
Sterimol/B4: 7.495	Sterimol/L: 20.8488

Surface and Volume Properties
Accessible surface: 686.425	Positive charged surface: 399.829	Negative charged surface: 286.596	Volume: 381.25
Hydrophobic surface: 533.105	Hydrophilic surface: 153.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.