MMsINC Database Search


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MMsINC code: MMs01724791

Type: Ionized
Formula: C₁₄H₂₂N₃O₃+

SMILES:

OCc1cc2CCC(Nc2cc1[N+](=O)[O-])C[NH2+]C(C)C

InChI:

InChI=1/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7766 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -2.5252	SlogP: 1.05197	Reactive groups: 0

Topological Properties
Globularity: 0.0551102	Sterimol/B1: 2.29141	Sterimol/B2: 4.77819	Sterimol/B3: 4.9461
Sterimol/B4: 5.39007	Sterimol/L: 16.0795

Surface and Volume Properties
Accessible surface: 533.524	Positive charged surface: 358.352	Negative charged surface: 175.171	Volume: 274.125
Hydrophobic surface: 336.596	Hydrophilic surface: 196.928

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

search links for this molecule:

Parent related molecule:

MMs01724790
FDA-ZINC00000570