MMsINC Database Search


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MMsINC code: MMs01862843

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1ccc(NC(=O)COc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C25H22N2O4/c1-16(2)17-9-13-20(14-10-17)30-15-23(28)26-19-11-7-18(8-12-19)24-27-22-6-4-3-5-21(22)25(29)31-24/h3-14,16H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.566 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -8.06633	SlogP: 5.0762	Reactive groups: 0

Topological Properties
Globularity: 0.0108089	Sterimol/B1: 2.08099	Sterimol/B2: 4.32156	Sterimol/B3: 4.82829
Sterimol/B4: 5.1804	Sterimol/L: 24.4666

Surface and Volume Properties
Accessible surface: 725.174	Positive charged surface: 430.289	Negative charged surface: 294.885	Volume: 396.625
Hydrophobic surface: 562.656	Hydrophilic surface: 162.518

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.