MMsINC Database Search


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MMsINC code: MMs00061068

Type: Ionized
Formula: C₁₉H₂₅N₂O₄+

SMILES:

O1CC[NH+](CC1)CCN1C(\C(=C(\O)/C)\C(=O)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O4/c1-13-3-5-15(6-4-13)17-16(14(2)22)18(23)19(24)21(17)8-7-20-9-11-25-12-10-20/h3-6,17,22H,7-12H2,1-2H3/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)=91.2921 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -2.74096	SlogP: 0.29002	Reactive groups: 1

Topological Properties
Globularity: 0.0985989	Sterimol/B1: 2.31106	Sterimol/B2: 3.83157	Sterimol/B3: 4.02458
Sterimol/B4: 10.0991	Sterimol/L: 14.7482

Surface and Volume Properties
Accessible surface: 613.427	Positive charged surface: 431.979	Negative charged surface: 181.447	Volume: 342.25
Hydrophobic surface: 472.509	Hydrophilic surface: 140.918

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:

MMs00061062
ASINEX-ZINC00034869