MMsINC Database Search


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MMsINC code: MMs01343256

Type: Tautomer
Formula: C₂₆H₂₄N₂O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1c(cccc1C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C26H24N2O2/c1-16-12-13-20(14-19(16)4)28-25(29)22-11-6-5-10-21(22)23(26(28)30)15-27-24-17(2)8-7-9-18(24)3/h5-15,27H,1-4H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.078 kcal/mol

Physical Properties
Molecular Weight: 396.49 g/mol	logS: -6.90033	SlogP: 5.56028	Reactive groups: 0

Topological Properties
Globularity: 0.0892987	Sterimol/B1: 2.3181	Sterimol/B2: 5.00685	Sterimol/B3: 6.4664
Sterimol/B4: 6.79176	Sterimol/L: 17.7745

Surface and Volume Properties
Accessible surface: 674.651	Positive charged surface: 377.501	Negative charged surface: 297.15	Volume: 393.75
Hydrophobic surface: 619.654	Hydrophilic surface: 54.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01343255
ENAMINE-ZINC03272275