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MMsINC code: MMs02711549

Type: Neutral
Formula: C₂₂H₁₆N₄O₃

SMILES:

O1c2cc(ccc2OC1)-c1nc([nH]c1-c1ncccc1)-c1ccc(cc1)C(=O)N

InChI:

InChI=1/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9696 kcal/mol

Physical Properties
Molecular Weight: 384.395 g/mol	logS: -6.383	SlogP: 3.6333	Reactive groups: 0

Topological Properties
Globularity: 0.0159599	Sterimol/B1: 2.50853	Sterimol/B2: 3.01907	Sterimol/B3: 3.06715
Sterimol/B4: 10.7791	Sterimol/L: 17.6277

Surface and Volume Properties
Accessible surface: 628.917	Positive charged surface: 383.618	Negative charged surface: 245.299	Volume: 349.5
Hydrophobic surface: 443.759	Hydrophilic surface: 185.158

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.