MMsINC Database Search


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

NCID-ZINC01579352

MMsINC code: MMs02237174

Type: Ionized
Formula: C₁₈H₂₂N₃O₅-

SMILES:

O(C(C)(C)C)C(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C18H23N3O5/c1-18(2,3)26-17(25)20-10-15(22)21-14(16(23)24)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9,14,19H,8,10H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1892 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.39 g/mol	logS: -3.36969	SlogP: 0.46977	Reactive groups: 0

Topological Properties
Globularity: 0.115568	Sterimol/B1: 2.82976	Sterimol/B2: 4.46791	Sterimol/B3: 5.09503
Sterimol/B4: 5.48075	Sterimol/L: 15.6966

Surface and Volume Properties
Accessible surface: 565.795	Positive charged surface: 347.281	Negative charged surface: 215.737	Volume: 341.125
Hydrophobic surface: 323.49	Hydrophilic surface: 242.305

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs02237173
NCID-ZINC01579352