MMsINC Database Search


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MMsINC code: MMs01494248

Type: Neutral
Formula: C₂₀H₂₇N₃O₅

SMILES:

O=C1N(CC(=O)c2c(C(OCC)=O)c([nH]c2C)C)C(=O)NC1C1CCCCC1

InChI:

InChI=1/C20H27N3O5/c1-4-28-19(26)16-12(3)21-11(2)15(16)14(24)10-23-18(25)17(22-20(23)27)13-8-6-5-7-9-13/h13,17,21H,4-10H2,1-3H3,(H,22,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5365 kcal/mol

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -4.08705	SlogP: 2.49164	Reactive groups: 0

Topological Properties
Globularity: 0.064657	Sterimol/B1: 2.50278	Sterimol/B2: 3.26709	Sterimol/B3: 4.37993
Sterimol/B4: 10.4472	Sterimol/L: 17.6005

Surface and Volume Properties
Accessible surface: 664.269	Positive charged surface: 441.889	Negative charged surface: 222.38	Volume: 367
Hydrophobic surface: 470.237	Hydrophilic surface: 194.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.