MMsINC Database Search


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MMsINC code: MMs00070422

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/h2-4,6-7,17,23H,5,8-13H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5925 kcal/mol

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

Topological Properties
Globularity: 0.174715	Sterimol/B1: 2.19503	Sterimol/B2: 4.896	Sterimol/B3: 6.65032
Sterimol/B4: 6.91221	Sterimol/L: 15.7127

Surface and Volume Properties
Accessible surface: 610.732	Positive charged surface: 431.136	Negative charged surface: 179.597	Volume: 341.625
Hydrophobic surface: 456.602	Hydrophilic surface: 154.13

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:

MMs00070418
ASINEX-ZINC00077685