MMsINC Database Search


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MMsINC code: MMs02569168

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O1c2c(cccc2)/C(=N/c2cc(ccc2)C(=O)C)/C=C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C25H21NO4/c1-16(27)17-7-6-8-19(13-17)26-21-15-24(30-22-10-5-4-9-20(21)22)18-11-12-23(28-2)25(14-18)29-3/h4-15H,1-3H3/b26-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.415 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -6.88015	SlogP: 5.4607	Reactive groups: 0

Topological Properties
Globularity: 0.035303	Sterimol/B1: 2.59458	Sterimol/B2: 4.3371	Sterimol/B3: 5.11762
Sterimol/B4: 10.3994	Sterimol/L: 17.4537

Surface and Volume Properties
Accessible surface: 689.835	Positive charged surface: 444.355	Negative charged surface: 245.48	Volume: 385.375
Hydrophobic surface: 620.619	Hydrophilic surface: 69.216

Pharmacophoric Properties
Hydrogen bond donors: 0	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.