MMsINC Database Search


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MMsINC code: MMs00070417

Type: Ionized
Formula: C₁₉H₂₅N₂O₄+

SMILES:

O1CC[NH+](CC1)CCCN1C(\C(=C(\O)/C)\C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C19H24N2O4/c1-14(22)16-17(15-6-3-2-4-7-15)21(19(24)18(16)23)9-5-8-20-10-12-25-13-11-20/h2-4,6-7,17,22H,5,8-13H2,1H3/p+1/b16-14+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5897 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -2.46881	SlogP: 0.3717	Reactive groups: 1

Topological Properties
Globularity: 0.107985	Sterimol/B1: 2.83757	Sterimol/B2: 4.00263	Sterimol/B3: 4.89934
Sterimol/B4: 7.1618	Sterimol/L: 16.8053

Surface and Volume Properties
Accessible surface: 589.542	Positive charged surface: 418.172	Negative charged surface: 171.37	Volume: 342.25
Hydrophobic surface: 451.943	Hydrophilic surface: 137.599

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00070410
ASINEX-ZINC00077671