MMsINC Database Search


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MMsINC code: MMs01686786

Type: Tautomer
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C24H22N4O2/c1-14-9-10-21(15(2)11-14)28-22(29)19-8-6-5-7-18(19)20(23(28)30)13-25-24-26-16(3)12-17(4)27-24/h5-13H,1-4H3,(H,25,26,27)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.816 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -6.39732	SlogP: 4.35028	Reactive groups: 0

Topological Properties
Globularity: 0.0646352	Sterimol/B1: 3.65631	Sterimol/B2: 3.83125	Sterimol/B3: 4.57991
Sterimol/B4: 9.46428	Sterimol/L: 18.8274

Surface and Volume Properties
Accessible surface: 691.077	Positive charged surface: 403.266	Negative charged surface: 287.81	Volume: 386.25
Hydrophobic surface: 608.805	Hydrophilic surface: 82.272

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01686785
ENAMINE-ZINC06620089