MMsINC Database Search


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MMsINC code: MMs01798750

Type: Neutral
Formula: C₂₆H₂₁NO₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccc(OCC)cc1)c1ccccc1C(=O)C

InChI:

InChI=1/C26H21NO4/c1-3-30-19-14-12-18(13-15-19)24-16-22(21-9-4-6-10-23(21)27-24)26(29)31-25-11-7-5-8-20(25)17(2)28/h4-16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.788 kcal/mol

Physical Properties
Molecular Weight: 411.457 g/mol	logS: -7.17252	SlogP: 5.7223	Reactive groups: 0

Topological Properties
Globularity: 0.0840068	Sterimol/B1: 2.72706	Sterimol/B2: 4.71245	Sterimol/B3: 4.95939
Sterimol/B4: 10.5226	Sterimol/L: 18.0622

Surface and Volume Properties
Accessible surface: 716.067	Positive charged surface: 401.909	Negative charged surface: 301.941	Volume: 395.75
Hydrophobic surface: 622.627	Hydrophilic surface: 93.44

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.