MMsINC Database Search


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

MMsINC code: MMs02583219

Type: Ionized
Formula: C₁₉H₁₈N₃O₂-

SMILES:

O=C([O-])c1c2nc(cc(Nc3ccc(N(C)C)cc3)c2ccc1)C

InChI:

InChI=1/C19H19N3O2/c1-12-11-17(21-13-7-9-14(10-8-13)22(2)3)15-5-4-6-16(19(23)24)18(15)20-12/h4-11H,1-3H3,(H,20,21)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3521 kcal/mol

Physical Properties
Molecular Weight: 320.372 g/mol	logS: -4.06439	SlogP: 2.71632	Reactive groups: 0

Topological Properties
Globularity: 0.048921	Sterimol/B1: 1.969	Sterimol/B2: 2.51784	Sterimol/B3: 4.48487
Sterimol/B4: 8.68341	Sterimol/L: 17.4479

Surface and Volume Properties
Accessible surface: 587.833	Positive charged surface: 368.793	Negative charged surface: 213.282	Volume: 316.25
Hydrophobic surface: 480.324	Hydrophilic surface: 107.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs02583218
OTAVA-ZINC04226609