MMsINC Database Search


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MMsINC code: MMs00479470

Type: Neutral
Formula: C₁₅H₂₁N₃O₄

SMILES:

O(C(C)(C)C)C(=O)N1CCN(CC1)c1ncccc1C(O)=O

InChI:

InChI=1/C15H21N3O4/c1-15(2,3)22-14(21)18-9-7-17(8-10-18)12-11(13(19)20)5-4-6-16-12/h4-6H,7-10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.795 kcal/mol

Physical Properties
Molecular Weight: 307.35 g/mol	logS: -1.60868	SlogP: 1.8369	Reactive groups: 0

Topological Properties
Globularity: 0.0826624	Sterimol/B1: 3.08138	Sterimol/B2: 3.63594	Sterimol/B3: 4.47424
Sterimol/B4: 6.02739	Sterimol/L: 15.5315

Surface and Volume Properties
Accessible surface: 553.794	Positive charged surface: 415.998	Negative charged surface: 137.796	Volume: 291.625
Hydrophobic surface: 386.815	Hydrophilic surface: 166.979

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

MMs00479471
AURORAFEINCHEMIE-ZINC06667023