MMsINC Database Search


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MMsINC code: MMs01947512

Type: Ionized
Formula: C₁₄H₁₈N₃O₃+

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCCc1[nH+]c[nH]c1

InChI:

InChI=1/C14H17N3O3/c1-19-12-5-10(6-13(7-12)20-2)14(18)16-4-3-11-8-15-9-17-11/h5-9H,3-4H2,1-2H3,(H,15,17)(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.651 kcal/mol

Physical Properties
Molecular Weight: 276.316 g/mol	logS: -2.19389	SlogP: 0.81847	Reactive groups: 0

Topological Properties
Globularity: 0.0192053	Sterimol/B1: 2.48727	Sterimol/B2: 2.6837	Sterimol/B3: 3.16674
Sterimol/B4: 7.5843	Sterimol/L: 16.8326

Surface and Volume Properties
Accessible surface: 547.284	Positive charged surface: 465.685	Negative charged surface: 81.5986	Volume: 269.625
Hydrophobic surface: 375.235	Hydrophilic surface: 172.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs01947511
IBS-ZINC05450771