MMsINC Database Search


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

MMsINC code: MMs00070414

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6159 kcal/mol

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

Topological Properties
Globularity: 0.100803	Sterimol/B1: 3.15548	Sterimol/B2: 4.5979	Sterimol/B3: 4.80829
Sterimol/B4: 6.25348	Sterimol/L: 16.5686

Surface and Volume Properties
Accessible surface: 593.893	Positive charged surface: 439.265	Negative charged surface: 154.628	Volume: 340.875
Hydrophobic surface: 455.369	Hydrophilic surface: 138.524

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