MMsINC Database Search


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MMsINC code: MMs00694511

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)C1N(C(=O)C(O)=C1C(=O)c1cc(ccc1C)C)c1ncccc1

InChI:

InChI=1/C25H22N2O4/c1-15-7-8-16(2)19(14-15)23(28)21-22(17-9-11-18(31-3)12-10-17)27(25(30)24(21)29)20-6-4-5-13-26-20/h4-14,22,29H,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.797 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -5.7378	SlogP: 4.58544	Reactive groups: 1

Topological Properties
Globularity: 0.260988	Sterimol/B1: 4.53379	Sterimol/B2: 5.18499	Sterimol/B3: 6.6926
Sterimol/B4: 6.75205	Sterimol/L: 15.3583

Surface and Volume Properties
Accessible surface: 637.513	Positive charged surface: 406.809	Negative charged surface: 230.703	Volume: 394.625
Hydrophobic surface: 522.102	Hydrophilic surface: 115.411

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00694513
CHEMBRIDGE-ZINC01481097