MMsINC Database Search


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MMsINC code: MMs00805821

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

o1nc(nc1CCC(=O)Nc1cc(ccc1)C)-c1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0574 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -5.94862	SlogP: 4.01499	Reactive groups: 0

Topological Properties
Globularity: 0.0316803	Sterimol/B1: 2.04415	Sterimol/B2: 3.17996	Sterimol/B3: 4.00882
Sterimol/B4: 8.72574	Sterimol/L: 19.6836

Surface and Volume Properties
Accessible surface: 659.432	Positive charged surface: 423.575	Negative charged surface: 235.858	Volume: 343.375
Hydrophobic surface: 551.669	Hydrophilic surface: 107.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.