MMsINC Database Search


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MMsINC code: MMs03252279

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

Oc1c(cc2c(cccc2)c1N=Nc1ccccc1)C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C25H21N3O2/c1-16-12-13-22(17(2)14-16)26-25(30)21-15-18-8-6-7-11-20(18)23(24(21)29)28-27-19-9-4-3-5-10-19/h3-15,29H,1-2H3,(H,26,30)/b28-27+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.541 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -7.39799	SlogP: 6.82994	Reactive groups: 0

Topological Properties
Globularity: 0.0138281	Sterimol/B1: 2.85973	Sterimol/B2: 3.33187	Sterimol/B3: 3.89633
Sterimol/B4: 10.0431	Sterimol/L: 19.3344

Surface and Volume Properties
Accessible surface: 695.46	Positive charged surface: 386.503	Negative charged surface: 298.725	Volume: 386.75
Hydrophobic surface: 641.743	Hydrophilic surface: 53.717

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.