MMsINC Database Search


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MMsINC code: MMs03168005

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O(Cc1ccccc1)C(=O)NCCC(=O)NC(C(C)C)C(=O)N

InChI:

InChI=1/C16H23N3O4/c1-11(2)14(15(17)21)19-13(20)8-9-18-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H2,17,21)(H,18,22)(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8843 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -2.67163	SlogP: 1.1954	Reactive groups: 0

Topological Properties
Globularity: 0.0410382	Sterimol/B1: 2.36467	Sterimol/B2: 3.12214	Sterimol/B3: 4.8285
Sterimol/B4: 5.68208	Sterimol/L: 19.105

Surface and Volume Properties
Accessible surface: 621.773	Positive charged surface: 404.667	Negative charged surface: 217.106	Volume: 312.75
Hydrophobic surface: 394.134	Hydrophilic surface: 227.639

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.