MMsINC Database Search


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MMsINC code: MMs01345370

Type: Neutral
Formula: C₂₅H₁₇N₃O₄

SMILES:

O=C/1N(Cc2ccccc2)C(=O)c2c(cccc2)\C\1=C/NN1C(=O)c2c(cccc2)C1=
O

InChI:

InChI=1/C25H17N3O4/c29-22-18-11-5-4-10-17(18)21(23(30)27(22)15-16-8-2-1-3-9-16)14-26-28-24(31)19-12-6-7-13-20(19)25(28)32/h1-14,26H,15H2/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.777 kcal/mol

Physical Properties
Molecular Weight: 423.428 g/mol	logS: -6.02627	SlogP: 3.2773	Reactive groups: 0

Topological Properties
Globularity: 0.0806361	Sterimol/B1: 2.54996	Sterimol/B2: 2.57081	Sterimol/B3: 5.63768
Sterimol/B4: 10.5346	Sterimol/L: 17.9528

Surface and Volume Properties
Accessible surface: 677.689	Positive charged surface: 354.162	Negative charged surface: 323.527	Volume: 387.625
Hydrophobic surface: 535.655	Hydrophilic surface: 142.034

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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Ions/Tautomers related molecules

MMs01345371
ENAMINE-ZINC03276265