MMsINC Database Search


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MMsINC code: MMs00847049

Type: Ionized
Formula: C₁₈H₁₄NO₂-

SMILES:

O=C([O-])c1ccccc1NCc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H15NO2/c20-18(21)16-10-3-4-11-17(16)19-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,19H,12H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8493 kcal/mol

Physical Properties
Molecular Weight: 276.315 g/mol	logS: -5.05697	SlogP: 3.0818	Reactive groups: 0

Topological Properties
Globularity: 0.131726	Sterimol/B1: 2.47837	Sterimol/B2: 2.92622	Sterimol/B3: 5.3665
Sterimol/B4: 7.01028	Sterimol/L: 14.4332

Surface and Volume Properties
Accessible surface: 507.854	Positive charged surface: 255.703	Negative charged surface: 242.701	Volume: 272.75
Hydrophobic surface: 427.376	Hydrophilic surface: 80.478

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:

MMs00847048
CHEMDIV-ZINC00258933