MMsINC Database Search


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MMsINC code: MMs00884378

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)c3ccccc3)C(=O)c1c2)Cc1ccccc1OC

InChI:

InChI=1/C25H19NO5/c1-29-21-10-6-5-9-17(21)13-26-14-19(24(27)16-7-3-2-4-8-16)25(28)18-11-22-23(12-20(18)26)31-15-30-22/h2-12,14H,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.536 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -5.92083	SlogP: 4.66	Reactive groups: 1

Topological Properties
Globularity: 0.157828	Sterimol/B1: 2.62804	Sterimol/B2: 3.87954	Sterimol/B3: 4.99592
Sterimol/B4: 9.10711	Sterimol/L: 15.8932

Surface and Volume Properties
Accessible surface: 641.403	Positive charged surface: 392.933	Negative charged surface: 248.47	Volume: 381
Hydrophobic surface: 516.164	Hydrophilic surface: 125.239

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.