MMsINC Database Search


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MMsINC code: MMs00553721

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O1N=C(\C(=C\c2cc(OCC)c(OCc3ccccc3)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C25H21NO4/c1-2-28-23-16-19(13-14-22(23)29-17-18-9-5-3-6-10-18)15-21-24(26-30-25(21)27)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.322 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -7.25288	SlogP: 5.2752	Reactive groups: 0

Topological Properties
Globularity: 0.0506919	Sterimol/B1: 2.37308	Sterimol/B2: 2.63531	Sterimol/B3: 4.79211
Sterimol/B4: 9.51964	Sterimol/L: 21.0523

Surface and Volume Properties
Accessible surface: 709.866	Positive charged surface: 408.275	Negative charged surface: 301.591	Volume: 387.125
Hydrophobic surface: 603.455	Hydrophilic surface: 106.411

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.