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MMsINC code: MMs02797925

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O1c2cc(Nc3ncccc3C(=O)NCc3ccccc3)ccc2OC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.286 kcal/mol

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

Topological Properties
Globularity: 0.037936	Sterimol/B1: 3.53458	Sterimol/B2: 3.60048	Sterimol/B3: 3.80013
Sterimol/B4: 6.37639	Sterimol/L: 19.6806

Surface and Volume Properties
Accessible surface: 617.137	Positive charged surface: 398.601	Negative charged surface: 218.537	Volume: 325.25
Hydrophobic surface: 504.169	Hydrophilic surface: 112.968

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.