MMsINC Database Search


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MMsINC code: MMs02616988

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O(C(C)(C)C)C(=O)N1CCN(CC1)C(C(O)=O)c1cccnc1

InChI:

InChI=1/C16H23N3O4/c1-16(2,3)23-15(22)19-9-7-18(8-10-19)13(14(20)21)12-5-4-6-17-11-12/h4-6,11,13H,7-10H2,1-3H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3738 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -1.2679	SlogP: 1.8555	Reactive groups: 0

Topological Properties
Globularity: 0.0754481	Sterimol/B1: 2.25021	Sterimol/B2: 3.61797	Sterimol/B3: 5.09024
Sterimol/B4: 5.75909	Sterimol/L: 16.2685

Surface and Volume Properties
Accessible surface: 571.956	Positive charged surface: 427.535	Negative charged surface: 144.421	Volume: 309.375
Hydrophobic surface: 406.341	Hydrophilic surface: 165.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.