MMsINC Database Search


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MMsINC code: MMs02599758

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O1c2c(cccc2)/C(=N\c2ccc(cc2)C(OCC)=O)/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C25H21NO4/c1-3-29-25(27)18-8-12-19(13-9-18)26-22-16-24(17-10-14-20(28-2)15-11-17)30-23-7-5-4-6-21(22)23/h4-16H,3H2,1-2H3/b26-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.579 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -7.22644	SlogP: 5.4262	Reactive groups: 0

Topological Properties
Globularity: 0.0247641	Sterimol/B1: 2.76821	Sterimol/B2: 2.94748	Sterimol/B3: 4.78311
Sterimol/B4: 7.09352	Sterimol/L: 22.7793

Surface and Volume Properties
Accessible surface: 690.35	Positive charged surface: 439.7	Negative charged surface: 250.65	Volume: 386.375
Hydrophobic surface: 605.792	Hydrophilic surface: 84.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.