MMsINC Database Search


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MMsINC code: MMs03106714

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1cc(OC)ccc1CNc1ncnc(c1)-c1cc(OC)ccc1

InChI:

InChI=1/C20H21N3O3/c1-24-16-6-4-5-14(9-16)18-11-20(23-13-22-18)21-12-15-7-8-17(25-2)10-19(15)26-3/h4-11,13H,12H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9441 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.70968	SlogP: 4.0479	Reactive groups: 0

Topological Properties
Globularity: 0.0698575	Sterimol/B1: 3.41527	Sterimol/B2: 4.36259	Sterimol/B3: 4.46976
Sterimol/B4: 5.77396	Sterimol/L: 21.0284

Surface and Volume Properties
Accessible surface: 653.448	Positive charged surface: 485.578	Negative charged surface: 161.905	Volume: 342
Hydrophobic surface: 537.162	Hydrophilic surface: 116.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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.