MMsINC Database Search


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MMsINC code: MMs03649664

Type: Ionized
Formula: C₁₈H₁₆NO₂-

SMILES:

O=C([O-])CC(c1ccccc1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H17NO2/c1-19-12-16(14-9-5-6-10-17(14)19)15(11-18(20)21)13-7-3-2-4-8-13/h2-10,12,15H,11H2,1H3,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7427 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -3.38449	SlogP: 2.8094	Reactive groups: 0

Topological Properties
Globularity: 0.396382	Sterimol/B1: 2.37106	Sterimol/B2: 2.69167	Sterimol/B3: 6.75573
Sterimol/B4: 7.77641	Sterimol/L: 12.5237

Surface and Volume Properties
Accessible surface: 516.193	Positive charged surface: 288.142	Negative charged surface: 225.802	Volume: 283.125
Hydrophobic surface: 423.275	Hydrophilic surface: 92.918

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

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:

MMs03649663
PUBCHEM-ZINC06268854