MMsINC Database Search


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MMsINC code: MMs00316078

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8748 kcal/mol

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

Topological Properties
Globularity: 0.100121	Sterimol/B1: 2.12235	Sterimol/B2: 3.21836	Sterimol/B3: 3.92604
Sterimol/B4: 10.3967	Sterimol/L: 15.4253

Surface and Volume Properties
Accessible surface: 608.232	Positive charged surface: 388.693	Negative charged surface: 219.539	Volume: 311
Hydrophobic surface: 376	Hydrophilic surface: 232.232

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.