MMsINC Database Search


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MMsINC code: MMs01680675

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2ccc(cc2)CC)=O)C(=O)NC1(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.608 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -4.08265	SlogP: 1.06107	Reactive groups: 1

Topological Properties
Globularity: 0.0296724	Sterimol/B1: 2.9357	Sterimol/B2: 2.95302	Sterimol/B3: 4.82553
Sterimol/B4: 5.25119	Sterimol/L: 21.1715

Surface and Volume Properties
Accessible surface: 633.32	Positive charged surface: 405.78	Negative charged surface: 227.54	Volume: 325.75
Hydrophobic surface: 393.564	Hydrophilic surface: 239.756

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.