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MMsINC code: MMs00922616

Type: Neutral
Formula: C₂₁H₁₈N₄O₄

SMILES:

O1CCOc2c1cc(Nc1n3c(nc1-c1cc(OC)c(O)cc1)C=NC=C3)cc2

InChI:

InChI=1/C21H18N4O4/c1-27-17-10-13(2-4-15(17)26)20-21(25-7-6-22-12-19(25)24-20)23-14-3-5-16-18(11-14)29-9-8-28-16/h2-7,10-12,23,26H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.828 kcal/mol

Physical Properties
Molecular Weight: 390.399 g/mol	logS: -4.26876	SlogP: 3.6398	Reactive groups: 0

Topological Properties
Globularity: 0.163231	Sterimol/B1: 2.12914	Sterimol/B2: 4.10267	Sterimol/B3: 6.37488
Sterimol/B4: 9.09214	Sterimol/L: 15.1276

Surface and Volume Properties
Accessible surface: 641.64	Positive charged surface: 474.987	Negative charged surface: 166.653	Volume: 354.125
Hydrophobic surface: 496.234	Hydrophilic surface: 145.406

Pharmacophoric Properties
Hydrogen bond donors: 2	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.