MMsINC Database Search


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MMsINC code: MMs02082982

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O=C1N(CCC1)CCCNC(=O)C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8393 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -2.64215	SlogP: 0.5404	Reactive groups: 0

Topological Properties
Globularity: 0.0216455	Sterimol/B1: 2.89501	Sterimol/B2: 3.02698	Sterimol/B3: 4.43129
Sterimol/B4: 5.57634	Sterimol/L: 22.1056

Surface and Volume Properties
Accessible surface: 646.055	Positive charged surface: 454.856	Negative charged surface: 191.199	Volume: 324.75
Hydrophobic surface: 465.732	Hydrophilic surface: 180.323

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.