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MMsINC code: MMs00388237

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O1CCN(CC1)CCCNC(=O)C1=CNc2c(cc(OCC)cc2)C1=O

InChI:

InChI=1/C19H25N3O4/c1-2-26-14-4-5-17-15(12-14)18(23)16(13-21-17)19(24)20-6-3-7-22-8-10-25-11-9-22/h4-5,12-13H,2-3,6-11H2,1H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6308 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -2.85855	SlogP: 1.4159	Reactive groups: 1

Topological Properties
Globularity: 0.0167114	Sterimol/B1: 1.99766	Sterimol/B2: 2.95838	Sterimol/B3: 3.404
Sterimol/B4: 9.28713	Sterimol/L: 20.3533

Surface and Volume Properties
Accessible surface: 652.339	Positive charged surface: 491.638	Negative charged surface: 160.701	Volume: 346
Hydrophobic surface: 514.979	Hydrophilic surface: 137.36

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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Ions/Tautomers related molecules

MMs00388238
ASINEX-ZINC04861574