MMsINC Database Search


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MMsINC code: MMs01452862

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(C)c1ccc(NC(=O)c2ccc(NC(=O)c3ccncc3)cc2)cc1

InChI:

InChI=1/C20H17N3O3/c1-26-18-8-6-17(7-9-18)23-19(24)14-2-4-16(5-3-14)22-20(25)15-10-12-21-13-11-15/h2-13H,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.795 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.1171	SlogP: 3.5948	Reactive groups: 0

Topological Properties
Globularity: 0.0153875	Sterimol/B1: 2.54148	Sterimol/B2: 2.78497	Sterimol/B3: 3.41844
Sterimol/B4: 4.80567	Sterimol/L: 21.8581

Surface and Volume Properties
Accessible surface: 620.386	Positive charged surface: 400.462	Negative charged surface: 219.924	Volume: 329
Hydrophobic surface: 518.045	Hydrophilic surface: 102.341

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.