MMsINC Database Search


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MMsINC code: MMs01477351

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(OCC(=O)NC(CC)CC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7926 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.47061	SlogP: 0.6352	Reactive groups: 1

Topological Properties
Globularity: 0.0432138	Sterimol/B1: 2.53878	Sterimol/B2: 3.34203	Sterimol/B3: 4.03033
Sterimol/B4: 6.98154	Sterimol/L: 18.9238

Surface and Volume Properties
Accessible surface: 621.2	Positive charged surface: 400.111	Negative charged surface: 221.089	Volume: 319.75
Hydrophobic surface: 406.143	Hydrophilic surface: 215.057

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.