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MMsINC code: MMs01751546

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H23N3O2/c1-14(2)13-25-16-9-7-15(8-10-16)20(24)21-12-11-19-22-17-5-3-4-6-18(17)23-19/h3-10,14H,11-13H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5497 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.39303	SlogP: 3.57017	Reactive groups: 0

Topological Properties
Globularity: 0.0176426	Sterimol/B1: 2.46186	Sterimol/B2: 3.7988	Sterimol/B3: 4.3285
Sterimol/B4: 4.50018	Sterimol/L: 22.1141

Surface and Volume Properties
Accessible surface: 656.549	Positive charged surface: 429.79	Negative charged surface: 226.759	Volume: 339.75
Hydrophobic surface: 525.567	Hydrophilic surface: 130.982

Pharmacophoric Properties
Hydrogen bond donors: 3	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.