MMsINC Database Search


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

MMsINC code: MMs03959915

Type: Ionized
Formula: C₂₀H₂₆N₃O₄+

SMILES:

o1cccc1C(=O)Nc1cc(ccc1N1CC[NH+](CC1)CC)C(OCC)=O

InChI:

InChI=1/C20H25N3O4/c1-3-22-9-11-23(12-10-22)17-8-7-15(20(25)26-4-2)14-16(17)21-19(24)18-6-5-13-27-18/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1323 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.09234	SlogP: 1.4334	Reactive groups: 0

Topological Properties
Globularity: 0.0420797	Sterimol/B1: 2.43365	Sterimol/B2: 2.88536	Sterimol/B3: 4.2589
Sterimol/B4: 9.95996	Sterimol/L: 18.5582

Surface and Volume Properties
Accessible surface: 650.994	Positive charged surface: 449.244	Negative charged surface: 201.75	Volume: 368.875
Hydrophobic surface: 493.42	Hydrophilic surface: 157.574

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

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:

MMs03959914
VITASM-ZINC04711732