MMsINC Database Search


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MMsINC code: MMs03879044

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

Oc1n(c2c(cc(cc2)C)c1N=NC(=O)c1ccc(O)cc1)CC(C)C

InChI:

InChI=1/C20H21N3O3/c1-12(2)11-23-17-9-4-13(3)10-16(17)18(20(23)26)21-22-19(25)14-5-7-15(24)8-6-14/h4-10,12,24,26H,11H2,1-3H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9281 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.58497	SlogP: 5.20742	Reactive groups: 0

Topological Properties
Globularity: 0.0310329	Sterimol/B1: 2.05044	Sterimol/B2: 3.14061	Sterimol/B3: 3.40387
Sterimol/B4: 10.5548	Sterimol/L: 16.7887

Surface and Volume Properties
Accessible surface: 636.077	Positive charged surface: 375.383	Negative charged surface: 254.786	Volume: 341.625
Hydrophobic surface: 476.217	Hydrophilic surface: 159.86

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.