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MMsINC code: MMs01179719

Type: Tautomer
Formula: C₂₀H₂₅N₃O₃

SMILES:

O1c2cc(ccc2OC1)CC(=O)N(CC1CCCCC1)Cc1[nH]cnc1

InChI:

InChI=1/C20H25N3O3/c24-20(9-16-6-7-18-19(8-16)26-14-25-18)23(12-17-10-21-13-22-17)11-15-4-2-1-3-5-15/h6-8,10,13,15H,1-5,9,11-12,14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3643 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -4.141	SlogP: 3.55637	Reactive groups: 0

Topological Properties
Globularity: 0.0773401	Sterimol/B1: 2.70074	Sterimol/B2: 4.22256	Sterimol/B3: 6.49131
Sterimol/B4: 6.73308	Sterimol/L: 15.3273

Surface and Volume Properties
Accessible surface: 610.954	Positive charged surface: 465.574	Negative charged surface: 145.38	Volume: 348.25
Hydrophobic surface: 496.615	Hydrophilic surface: 114.339

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01179718
COMGENEX-ZINC06677272