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MMsINC code: MMs01370644

Type: Tautomer
Formula: C₂₅H₂₂N₂O₂

SMILES:

O=C/1N(c2ccccc2C)C(=O)c2c(cccc2)\C\1=C\Nc1cc(C)c(cc1)C

InChI:

InChI=1/C25H22N2O2/c1-16-12-13-19(14-18(16)3)26-15-22-20-9-5-6-10-21(20)24(28)27(25(22)29)23-11-7-4-8-17(23)2/h4-15,26H,1-3H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.646 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.73986	SlogP: 5.25186	Reactive groups: 0

Topological Properties
Globularity: 0.062136	Sterimol/B1: 2.25048	Sterimol/B2: 3.98301	Sterimol/B3: 6.11905
Sterimol/B4: 7.62452	Sterimol/L: 17.8344

Surface and Volume Properties
Accessible surface: 648.308	Positive charged surface: 350.313	Negative charged surface: 297.995	Volume: 377.375
Hydrophobic surface: 593.786	Hydrophilic surface: 54.522

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:

MMs01370643
ENAMINE-ZINC03321911