MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00070415

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/h2-4,6-7,16-17H,5,8-13H2,1H3/p+1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1434 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -2.36715	SlogP: -0.2551	Reactive groups: 0

Topological Properties
Globularity: 0.105151	Sterimol/B1: 3.59198	Sterimol/B2: 4.35737	Sterimol/B3: 5.13169
Sterimol/B4: 5.73529	Sterimol/L: 16.1896

Surface and Volume Properties
Accessible surface: 586.372	Positive charged surface: 418.5	Negative charged surface: 167.872	Volume: 341
Hydrophobic surface: 447.224	Hydrophilic surface: 139.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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