MMsINC Database Search


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MMsINC code: MMs01349086

Type: Tautomer
Formula: C₂₆H₂₂N₂O₃

SMILES:

O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C\Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C26H22N2O3/c1-16-8-13-24(17(2)14-16)28-25(30)22-7-5-4-6-21(22)23(26(28)31)15-27-20-11-9-19(10-12-20)18(3)29/h4-15,27H,1-3H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.266 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -6.57821	SlogP: 5.14604	Reactive groups: 0

Topological Properties
Globularity: 0.0524175	Sterimol/B1: 2.53245	Sterimol/B2: 3.7012	Sterimol/B3: 4.70374
Sterimol/B4: 10.2209	Sterimol/L: 19.3889

Surface and Volume Properties
Accessible surface: 690.813	Positive charged surface: 367.946	Negative charged surface: 322.867	Volume: 398.5
Hydrophobic surface: 593.771	Hydrophilic surface: 97.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01349085
ENAMINE-ZINC03283020