MMsINC Database Search


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

MMsINC code: MMs00489086

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)CCC=C(C)C

InChI:

InChI=1/C16H17NO2/c1-11(2)6-5-7-12-10-14(16(18)19)13-8-3-4-9-15(13)17-12/h3-4,6,8-10H,5,7H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1371 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.05707	SlogP: 2.49707	Reactive groups: 0

Topological Properties
Globularity: 0.0307236	Sterimol/B1: 2.45123	Sterimol/B2: 3.57378	Sterimol/B3: 4.26627
Sterimol/B4: 5.77257	Sterimol/L: 15.6466

Surface and Volume Properties
Accessible surface: 509.522	Positive charged surface: 285.55	Negative charged surface: 218.625	Volume: 261.125
Hydrophobic surface: 398.227	Hydrophilic surface: 111.295

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:

MMs00489085
CHEMBLOCK-ZINC00051135