MMsINC Database Search


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MMsINC code: MMs01685882

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O=C1N(CC(OCC(=O)NCc2ccc(cc2)C)=O)C(=O)NC1(C)C

InChI:

InChI=1/C17H21N3O5/c1-11-4-6-12(7-5-11)8-18-13(21)10-25-14(22)9-20-15(23)17(2,3)19-16(20)24/h4-7H,8-10H2,1-3H3,(H,18,21)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8101 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.51147	SlogP: 0.75122	Reactive groups: 1

Topological Properties
Globularity: 0.0366442	Sterimol/B1: 2.5033	Sterimol/B2: 3.68141	Sterimol/B3: 4.13209
Sterimol/B4: 5.93618	Sterimol/L: 20.9144

Surface and Volume Properties
Accessible surface: 644.424	Positive charged surface: 404.928	Negative charged surface: 239.497	Volume: 325.375
Hydrophobic surface: 413.215	Hydrophilic surface: 231.209

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.