MMsINC Database Search


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MMsINC code: MMs02235278

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1ccccc1Nc1cc(ccc1)CC

InChI:

InChI=1/C15H15NO2/c1-2-11-6-5-7-12(10-11)16-14-9-4-3-8-13(14)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6817 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -4.22419	SlogP: 2.35607	Reactive groups: 0

Topological Properties
Globularity: 0.0651384	Sterimol/B1: 2.12439	Sterimol/B2: 4.21369	Sterimol/B3: 4.38753
Sterimol/B4: 5.40327	Sterimol/L: 14.1803

Surface and Volume Properties
Accessible surface: 474.797	Positive charged surface: 259.654	Negative charged surface: 215.143	Volume: 243.5
Hydrophobic surface: 371.32	Hydrophilic surface: 103.477

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:

MMs02235277
NCID-ZINC01576785