MMsINC Database Search


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MMsINC code: MMs00804467

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

o1nc(nc1CCC(=O)Nc1ccc(cc1)C)-c1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1134 kcal/mol

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

Topological Properties
Globularity: 0.0251531	Sterimol/B1: 1.99598	Sterimol/B2: 3.1283	Sterimol/B3: 3.85749
Sterimol/B4: 8.80613	Sterimol/L: 20.2071

Surface and Volume Properties
Accessible surface: 658.172	Positive charged surface: 424.061	Negative charged surface: 234.111	Volume: 341.75
Hydrophobic surface: 550.409	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.