MMsINC Database Search


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MMsINC code: MMs00847094

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])Cc1ccc(NCc2ccccc2C)cc1

InChI:

InChI=1/C16H17NO2/c1-12-4-2-3-5-14(12)11-17-15-8-6-13(7-9-15)10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8855 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -3.71448	SlogP: 2.16589	Reactive groups: 0

Topological Properties
Globularity: 0.0749953	Sterimol/B1: 2.0919	Sterimol/B2: 3.50864	Sterimol/B3: 3.70363
Sterimol/B4: 6.64884	Sterimol/L: 15.7982

Surface and Volume Properties
Accessible surface: 505.415	Positive charged surface: 274.718	Negative charged surface: 230.698	Volume: 260.625
Hydrophobic surface: 404.467	Hydrophilic surface: 100.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00847093
CHEMDIV-ZINC00259247