MMsINC Database Search


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

PUBCHEM-ZINC05791375

MMsINC code: MMs03387449

Type: Ionized
Formula: C₁₉H₂₅N₄O₄+

SMILES:

O1CC[NH+](CC1)CC\N=C\C=1C(=O)NC(=O)N(C=1O)c1ccc(cc1)CC

InChI:

InChI=1/C19H24N4O4/c1-2-14-3-5-15(6-4-14)23-18(25)16(17(24)21-19(23)26)13-20-7-8-22-9-11-27-12-10-22/h3-6,13,25H,2,7-12H2,1H3,(H,21,24,26)/p+1/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1626 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.433 g/mol	logS: -3.38524	SlogP: 0.06067	Reactive groups: 0

Topological Properties
Globularity: 0.0200995	Sterimol/B1: 2.58099	Sterimol/B2: 3.12798	Sterimol/B3: 3.78024
Sterimol/B4: 6.72454	Sterimol/L: 21.7132

Surface and Volume Properties
Accessible surface: 659.941	Positive charged surface: 496.362	Negative charged surface: 163.579	Volume: 359.75
Hydrophobic surface: 448.459	Hydrophilic surface: 211.482

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs03387448
PUBCHEM-ZINC05791375