MMsINC Database Search


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MMsINC code: MMs01459183

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O=C1N(CC(=O)NC(OCC)=O)C(=O)NC1(CCC)c1ccccc1

InChI:

InChI=1/C17H21N3O5/c1-3-10-17(12-8-6-5-7-9-12)14(22)20(15(23)19-17)11-13(21)18-16(24)25-4-2/h5-9H,3-4,10-11H2,1-2H3,(H,19,23)(H,18,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0661 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.8105	SlogP: 1.818	Reactive groups: 0

Topological Properties
Globularity: 0.0614709	Sterimol/B1: 2.55239	Sterimol/B2: 3.02265	Sterimol/B3: 4.80086
Sterimol/B4: 9.6503	Sterimol/L: 17.4008

Surface and Volume Properties
Accessible surface: 608.603	Positive charged surface: 389.418	Negative charged surface: 219.186	Volume: 321
Hydrophobic surface: 392.156	Hydrophilic surface: 216.447

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.