MMsINC Database Search


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

MMsINC code: MMs02465514

Type: Ionized
Formula: C₁₈H₂₁N₂O₄+

SMILES:

O1c2c(C(=O)c3cc(O)ccc13)c(NCC[NH+](C)C)ccc2CO

InChI:

InChI=1/C18H20N2O4/c1-20(2)8-7-19-14-5-3-11(10-21)18-16(14)17(23)13-9-12(22)4-6-15(13)24-18/h3-6,9,19,21-22H,7-8,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.323 kcal/mol

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -3.08567	SlogP: 1.044	Reactive groups: 0

Topological Properties
Globularity: 0.0209255	Sterimol/B1: 2.3836	Sterimol/B2: 3.88233	Sterimol/B3: 6.37893
Sterimol/B4: 6.78792	Sterimol/L: 16.1882

Surface and Volume Properties
Accessible surface: 598.027	Positive charged surface: 450.533	Negative charged surface: 147.494	Volume: 318.375
Hydrophobic surface: 402.436	Hydrophilic surface: 195.591

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02465513
NCID-ZINC05486798