MMsINC Database Search


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MMsINC code: MMs00480767

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O(C(C)(C)C)C(=O)N1CCCN(CC1)c1ncccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.804 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -1.81045	SlogP: 2.227	Reactive groups: 0

Topological Properties
Globularity: 0.12726	Sterimol/B1: 2.3263	Sterimol/B2: 4.00168	Sterimol/B3: 5.21168
Sterimol/B4: 6.13682	Sterimol/L: 14.7029

Surface and Volume Properties
Accessible surface: 533.529	Positive charged surface: 405.122	Negative charged surface: 128.407	Volume: 306.75
Hydrophobic surface: 397.843	Hydrophilic surface: 135.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.