MMsINC Database Search


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MMsINC code: MMs03174479

Type: Ionized
Formula: C₁₆H₁₅N₂O₂-

SMILES:

O=C([O-])c1nc(ccc1)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H16N2O2/c1-18(2)14-10-7-12(8-11-14)6-9-13-4-3-5-15(17-13)16(19)20/h3-11H,1-2H3,(H,19,20)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5032 kcal/mol

Physical Properties
Molecular Weight: 267.308 g/mol	logS: -2.83712	SlogP: 1.6815	Reactive groups: 0

Topological Properties
Globularity: 0.0179521	Sterimol/B1: 2.52726	Sterimol/B2: 3.40664	Sterimol/B3: 3.70393
Sterimol/B4: 5.27036	Sterimol/L: 16.961

Surface and Volume Properties
Accessible surface: 526.02	Positive charged surface: 323.989	Negative charged surface: 202.031	Volume: 270.5
Hydrophobic surface: 421.541	Hydrophilic surface: 104.479

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03174478
PUBCHEM-ZINC04817574