MMsINC Database Search


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MMsINC code: MMs02798486

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O1c2cc(Nc3ncc(cc3)C(=O)NCc3ccccc3)ccc2OC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1004 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -3.92745	SlogP: 3.7503	Reactive groups: 0

Topological Properties
Globularity: 0.0487756	Sterimol/B1: 3.46573	Sterimol/B2: 3.56227	Sterimol/B3: 3.95383
Sterimol/B4: 8.55366	Sterimol/L: 16.2108

Surface and Volume Properties
Accessible surface: 616.302	Positive charged surface: 388.549	Negative charged surface: 227.753	Volume: 323.625
Hydrophobic surface: 486.449	Hydrophilic surface: 129.853

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.