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MMsINC code: MMs00831785

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(CC(=O)N1CCN(CC1)Cc1cccnc1)c1ccc(OC)cc1

InChI:

InChI=1/C19H23N3O3/c1-24-17-4-6-18(7-5-17)25-15-19(23)22-11-9-21(10-12-22)14-16-3-2-8-20-13-16/h2-8,13H,9-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.351 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -2.10871	SlogP: 2.0798	Reactive groups: 0

Topological Properties
Globularity: 0.0288636	Sterimol/B1: 2.90938	Sterimol/B2: 3.23227	Sterimol/B3: 3.38047
Sterimol/B4: 7.95499	Sterimol/L: 17.918

Surface and Volume Properties
Accessible surface: 626.666	Positive charged surface: 476.371	Negative charged surface: 150.295	Volume: 336.875
Hydrophobic surface: 550.57	Hydrophilic surface: 76.096

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs00831786
CHEMDIV-ZINC00088180