MMsINC Database Search


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MMsINC code: MMs00608265

Type: Ionized
Formula: C₂₃H₁₈NO₂-

SMILES:

O=C([O-])CCc1n(c(cc1)-c1ccccc1)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H19NO2/c25-23(26)16-14-19-13-15-21(18-8-2-1-3-9-18)24(19)22-12-6-10-17-7-4-5-11-20(17)22/h1-13,15H,14,16H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5747 kcal/mol

Physical Properties
Molecular Weight: 340.402 g/mol	logS: -6.14519	SlogP: 3.97997	Reactive groups: 0

Topological Properties
Globularity: 0.209591	Sterimol/B1: 3.51953	Sterimol/B2: 5.46474	Sterimol/B3: 5.75323
Sterimol/B4: 5.86547	Sterimol/L: 14.9501

Surface and Volume Properties
Accessible surface: 582.688	Positive charged surface: 310.052	Negative charged surface: 269.332	Volume: 343
Hydrophobic surface: 488.963	Hydrophilic surface: 93.725

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00608264
CHEMBRIDGE-ZINC00318797