MMsINC Database Search


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MMsINC code: MMs00316079

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

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

InChI:

InChI=1/C16H23N3O4/c1-16(2,3)23-15(22)19-12(14(21)18-10-13(17)20)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.854 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -3.10206	SlogP: 0.72387	Reactive groups: 0

Topological Properties
Globularity: 0.100236	Sterimol/B1: 2.1749	Sterimol/B2: 4.14601	Sterimol/B3: 4.97652
Sterimol/B4: 8.37387	Sterimol/L: 15.4253

Surface and Volume Properties
Accessible surface: 608.52	Positive charged surface: 388.87	Negative charged surface: 219.65	Volume: 311.25
Hydrophobic surface: 377.229	Hydrophilic surface: 231.291

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.