MMsINC Database Search


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MMsINC code: MMs00640816

Type: Neutral
Formula: C₂₄H₁₈N₂O₅

SMILES:

O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C24H18N2O5/c27-21(25-13-15-6-8-17(9-7-15)24(30)31)18-10-11-19-20(12-18)23(29)26(22(19)28)14-16-4-2-1-3-5-16/h1-12H,13-14H2,(H,25,27)(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.547 kcal/mol

Physical Properties
Molecular Weight: 414.417 g/mol	logS: -5.58606	SlogP: 3.6438	Reactive groups: 0

Topological Properties
Globularity: 0.0525605	Sterimol/B1: 2.35623	Sterimol/B2: 3.3026	Sterimol/B3: 5.77446
Sterimol/B4: 5.91703	Sterimol/L: 20.6424

Surface and Volume Properties
Accessible surface: 693.925	Positive charged surface: 376.759	Negative charged surface: 317.166	Volume: 382.125
Hydrophobic surface: 475.996	Hydrophilic surface: 217.929

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00640817
CHEMBRIDGE-ZINC00692899