MMsINC Database Search


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MMsINC code: MMs02535274

Type: Neutral
Formula: C₂₀H₁₈N₆O₂

SMILES:

O1c2cc(ccc2OC1)CNc1nc(nc2n(nnc12)Cc1ccccc1)C

InChI:

InChI=1/C20H18N6O2/c1-13-22-19(21-10-15-7-8-16-17(9-15)28-12-27-16)18-20(23-13)26(25-24-18)11-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0806 kcal/mol

Physical Properties
Molecular Weight: 374.404 g/mol	logS: -4.30894	SlogP: 3.45162	Reactive groups: 0

Topological Properties
Globularity: 0.0679183	Sterimol/B1: 2.06769	Sterimol/B2: 3.87952	Sterimol/B3: 4.35608
Sterimol/B4: 8.83883	Sterimol/L: 18.8733

Surface and Volume Properties
Accessible surface: 645.748	Positive charged surface: 415.963	Negative charged surface: 229.785	Volume: 345
Hydrophobic surface: 485.329	Hydrophilic surface: 160.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.