MMsINC Database Search


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MMsINC code: MMs00472780

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O(C(=O)C(NC(=O)Nc1ccc(NC(=O)C)cc1)CC(C)C)C

InChI:

InChI=1/C16H23N3O4/c1-10(2)9-14(15(21)23-4)19-16(22)18-13-7-5-12(6-8-13)17-11(3)20/h5-8,10,14H,9H2,1-4H3,(H,17,20)(H2,18,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9857 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -3.60523	SlogP: 2.3542	Reactive groups: 0

Topological Properties
Globularity: 0.0810159	Sterimol/B1: 2.14974	Sterimol/B2: 3.2294	Sterimol/B3: 4.64446
Sterimol/B4: 7.34246	Sterimol/L: 18.5597

Surface and Volume Properties
Accessible surface: 600.964	Positive charged surface: 422.428	Negative charged surface: 178.536	Volume: 309.375
Hydrophobic surface: 430.406	Hydrophilic surface: 170.558

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.