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MMsINC code: MMs00841791

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)Nc1cccc(C)c1C

InChI:

InChI=1/C18H16N2O2/c1-11-6-5-9-15(12(11)2)19-17-10-14(18(21)22)13-7-3-4-8-16(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)=67.7291 kcal/mol

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

Topological Properties
Globularity: 0.0275148	Sterimol/B1: 2.60236	Sterimol/B2: 3.47722	Sterimol/B3: 4.80805
Sterimol/B4: 5.4697	Sterimol/L: 15.6222

Surface and Volume Properties
Accessible surface: 530.167	Positive charged surface: 274.985	Negative charged surface: 249.51	Volume: 284.875
Hydrophobic surface: 422.26	Hydrophilic surface: 107.907

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:

MMs00841790
CHEMDIV-ZINC00215776