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MMsINC code: MMs03959914

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

o1cccc1C(=O)Nc1cc(ccc1N1CCN(CC1)CC)C(OCC)=O

InChI:

InChI=1/C20H25N3O4/c1-3-22-9-11-23(12-10-22)17-8-7-15(20(25)26-4-2)14-16(17)21-19(24)18-6-5-13-27-18/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.491 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -4.11673	SlogP: 2.8505	Reactive groups: 0

Topological Properties
Globularity: 0.0521712	Sterimol/B1: 2.46757	Sterimol/B2: 2.77407	Sterimol/B3: 4.5381
Sterimol/B4: 12.0387	Sterimol/L: 18.0825

Surface and Volume Properties
Accessible surface: 674.267	Positive charged surface: 465.428	Negative charged surface: 208.839	Volume: 360.625
Hydrophobic surface: 536.414	Hydrophilic surface: 137.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03959915
VITASM-ZINC04711732