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MMsINC code: MMs01045210

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

o1nc(c2c1cccc2)CC(=O)Nc1ccc(cc1)C(OCCN(CC)CC)=O

InChI:

InChI=1/C22H25N3O4/c1-3-25(4-2)13-14-28-22(27)16-9-11-17(12-10-16)23-21(26)15-19-18-7-5-6-8-20(18)29-24-19/h5-12H,3-4,13-15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.771 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -4.99633	SlogP: 3.50757	Reactive groups: 0

Topological Properties
Globularity: 0.0704924	Sterimol/B1: 2.36601	Sterimol/B2: 3.2305	Sterimol/B3: 5.6922
Sterimol/B4: 6.96093	Sterimol/L: 19.4511

Surface and Volume Properties
Accessible surface: 713.001	Positive charged surface: 451.15	Negative charged surface: 258.7	Volume: 385
Hydrophobic surface: 570.865	Hydrophilic surface: 142.136

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

MMs01045211
CHEMDIV-ZINC06836805