MMsINC Database Search


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MMsINC code: MMs03751239

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)-c1c(-c2ccccc2)c(C#N)c(nc1C)N

InChI:

InChI=1/C20H17N3O/c1-13-18(15-8-10-16(24-2)11-9-15)19(14-6-4-3-5-7-14)17(12-21)20(22)23-13/h3-11H,1-2H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8422 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.72634	SlogP: 4.1865	Reactive groups: 0

Topological Properties
Globularity: 0.134244	Sterimol/B1: 2.28601	Sterimol/B2: 3.16255	Sterimol/B3: 4.00989
Sterimol/B4: 9.89084	Sterimol/L: 14.9285

Surface and Volume Properties
Accessible surface: 550.663	Positive charged surface: 366.25	Negative charged surface: 182.47	Volume: 313.75
Hydrophobic surface: 404.756	Hydrophilic surface: 145.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.