MMsINC Database Search


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

MMsINC code: MMs00400165

Type: Ionized
Formula: C₁₉H₂₆N₃O₄+

SMILES:

O(C)c1ccccc1C\1N(CC[NH+]2CCNCC2)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C19H25N3O4/c1-13(23)16-17(14-5-3-4-6-15(14)26-2)22(19(25)18(16)24)12-11-21-9-7-20-8-10-21/h3-6,17,20,23H,7-12H2,1-2H3/p+1/b16-13+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7059 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -1.94172	SlogP: -0.4368	Reactive groups: 1

Topological Properties
Globularity: 0.195269	Sterimol/B1: 3.29222	Sterimol/B2: 3.97031	Sterimol/B3: 5.19737
Sterimol/B4: 7.90447	Sterimol/L: 15.9744

Surface and Volume Properties
Accessible surface: 597.112	Positive charged surface: 436.817	Negative charged surface: 160.295	Volume: 354.75
Hydrophobic surface: 453.319	Hydrophilic surface: 143.793

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00400156
ASINEX-ZINC04904026