MMsINC Database Search


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

MMsINC code: MMs02290707

Type: Ionized
Formula: C₂₀H₁₆N₃O₃-

SMILES:

O1c2c(-c3nc(ncc3C1c1ccccc1)N(CC(=O)[O-])C)cccc2

InChI:

InChI=1/C20H17N3O3/c1-23(12-17(24)25)20-21-11-15-18(22-20)14-9-5-6-10-16(14)26-19(15)13-7-3-2-4-8-13/h2-11,19H,12H2,1H3,(H,24,25)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5812 kcal/mol

Physical Properties
Molecular Weight: 346.366 g/mol	logS: -5.40904	SlogP: 1.907	Reactive groups: 0

Topological Properties
Globularity: 0.118609	Sterimol/B1: 3.48805	Sterimol/B2: 4.68288	Sterimol/B3: 5.95158
Sterimol/B4: 6.19976	Sterimol/L: 14.539

Surface and Volume Properties
Accessible surface: 581.975	Positive charged surface: 349.986	Negative charged surface: 229.655	Volume: 326.5
Hydrophobic surface: 463.445	Hydrophilic surface: 118.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02290706
NCID-ZINC01651214