MMsINC Database Search


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MMsINC code: MMs00669438

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1NC(=O)c1cc(nc2c1cccc2)-c1cc(OC)ccc1)C

InChI:

InChI=1/C25H22N2O3/c1-16-11-12-24(30-3)23(13-16)27-25(28)20-15-22(17-7-6-8-18(14-17)29-2)26-21-10-5-4-9-19(20)21/h4-15H,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.541 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.91327	SlogP: 5.47972	Reactive groups: 0

Topological Properties
Globularity: 0.0301891	Sterimol/B1: 2.21625	Sterimol/B2: 4.96894	Sterimol/B3: 6.91512
Sterimol/B4: 7.03284	Sterimol/L: 19.0915

Surface and Volume Properties
Accessible surface: 692.296	Positive charged surface: 444.921	Negative charged surface: 237.374	Volume: 387.875
Hydrophobic surface: 634.217	Hydrophilic surface: 58.079

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.