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MMsINC code: MMs00846880

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)Nc1ccc(cc1C)C

InChI:

InChI=1/C18H16N2O2/c1-11-7-8-15(12(2)9-11)19-17-10-14(18(21)22)13-5-3-4-6-16(13)20-17/h3-10H,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9611 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -4.76924	SlogP: 2.95874	Reactive groups: 0

Topological Properties
Globularity: 0.0243324	Sterimol/B1: 2.85239	Sterimol/B2: 3.35939	Sterimol/B3: 3.44249
Sterimol/B4: 7.1895	Sterimol/L: 15.413

Surface and Volume Properties
Accessible surface: 532.243	Positive charged surface: 278.457	Negative charged surface: 248.621	Volume: 285.75
Hydrophobic surface: 426.761	Hydrophilic surface: 105.482

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00846879
CHEMDIV-ZINC00257713