MMsINC Database Search


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MMsINC code: MMs00061459

Type: Ionized
Formula: C₁₈H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccc(cc1C)C

InChI:

InChI=1/C18H15NO2/c1-11-7-8-13(12(2)9-11)17-10-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-10H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3058 kcal/mol

Physical Properties
Molecular Weight: 276.315 g/mol	logS: -5.54629	SlogP: 2.88214	Reactive groups: 0

Topological Properties
Globularity: 0.0715335	Sterimol/B1: 2.69032	Sterimol/B2: 4.01841	Sterimol/B3: 4.35301
Sterimol/B4: 5.6949	Sterimol/L: 15.175

Surface and Volume Properties
Accessible surface: 508.55	Positive charged surface: 257.725	Negative charged surface: 242.639	Volume: 272.875
Hydrophobic surface: 415.951	Hydrophilic surface: 92.599

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:

MMs00061458
ASINEX-ZINC00035871