MMsINC Database Search


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MMsINC code: MMs01822328

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O(C)c1cc(ccc1OC)CNc1ncnc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C20H20N4O3/c1-25-13-5-6-15-14(9-13)18-19(24-15)20(23-11-22-18)21-10-12-4-7-16(26-2)17(8-12)27-3/h4-9,11,24H,10H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4315 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.41988	SlogP: 4.0154	Reactive groups: 0

Topological Properties
Globularity: 0.0827485	Sterimol/B1: 2.84097	Sterimol/B2: 4.29099	Sterimol/B3: 5.3555
Sterimol/B4: 7.69129	Sterimol/L: 19.9506

Surface and Volume Properties
Accessible surface: 652.475	Positive charged surface: 495.812	Negative charged surface: 150.722	Volume: 344.375
Hydrophobic surface: 520.762	Hydrophilic surface: 131.713

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.