MMsINC Database Search


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MMsINC code: MMs01400727

Type: Neutral
Formula: C₁₉H₂₅N₃O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2cccc(C)c2C)=O)C(=O)NC1(CC)CC

InChI:

InChI=1/C19H25N3O5/c1-5-19(6-2)17(25)22(18(26)21-19)10-16(24)27-11-15(23)20-14-9-7-8-12(3)13(14)4/h7-9H,5-6,10-11H2,1-4H3,(H,20,23)(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8953 kcal/mol

Physical Properties
Molecular Weight: 375.425 g/mol	logS: -4.13144	SlogP: 1.89574	Reactive groups: 1

Topological Properties
Globularity: 0.0253221	Sterimol/B1: 3.06556	Sterimol/B2: 3.07752	Sterimol/B3: 4.66851
Sterimol/B4: 6.75783	Sterimol/L: 19.9412

Surface and Volume Properties
Accessible surface: 650.813	Positive charged surface: 416.361	Negative charged surface: 234.452	Volume: 358.625
Hydrophobic surface: 465.896	Hydrophilic surface: 184.917

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.