MMsINC Database Search


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MMsINC code: MMs03349579

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(c1ccc(cc1)C(=O)NCC(=O)Nc1cccnc1)c1ccccc1

InChI:

InChI=1/C20H17N3O3/c24-19(23-16-5-4-12-21-13-16)14-22-20(25)15-8-10-18(11-9-15)26-17-6-2-1-3-7-17/h1-13H,14H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.245 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.05201	SlogP: 3.2424	Reactive groups: 0

Topological Properties
Globularity: 0.0332092	Sterimol/B1: 2.87897	Sterimol/B2: 3.61682	Sterimol/B3: 4.8427
Sterimol/B4: 6.09199	Sterimol/L: 20.2847

Surface and Volume Properties
Accessible surface: 629.73	Positive charged surface: 388.954	Negative charged surface: 240.777	Volume: 328.375
Hydrophobic surface: 521.07	Hydrophilic surface: 108.66

Pharmacophoric Properties
Hydrogen bond donors: 2	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.