MMsINC Database Search


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MMsINC code: MMs01676919

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O1CCC2(NC(=O)N(CC(=O)N(CC)CC)C2=O)c2c1cccc2

InChI:

InChI=1/C17H21N3O4/c1-3-19(4-2)14(21)11-20-15(22)17(18-16(20)23)9-10-24-13-8-6-5-7-12(13)17/h5-8H,3-4,9-11H2,1-2H3,(H,18,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2185 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.92438	SlogP: 1.3961	Reactive groups: 0

Topological Properties
Globularity: 0.0844831	Sterimol/B1: 2.90547	Sterimol/B2: 3.50122	Sterimol/B3: 4.56395
Sterimol/B4: 6.95094	Sterimol/L: 15.1292

Surface and Volume Properties
Accessible surface: 560.943	Positive charged surface: 364.213	Negative charged surface: 196.73	Volume: 310.5
Hydrophobic surface: 404.389	Hydrophilic surface: 156.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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.