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MMsINC code: MMs00832223

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc2C3C(CC=C3)C(Nc2cc1)c1cccnc1

InChI:

InChI=1/C18H16N2O2/c21-18(22)11-6-7-16-15(9-11)13-4-1-5-14(13)17(20-16)12-3-2-8-19-10-12/h1-4,6-10,13-14,17,20H,5H2,(H,21,22)/p-1/t13-,14+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9881 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -2.59229	SlogP: 2.3671	Reactive groups: 0

Topological Properties
Globularity: 0.0788846	Sterimol/B1: 2.7467	Sterimol/B2: 3.67262	Sterimol/B3: 3.8873
Sterimol/B4: 6.28468	Sterimol/L: 15.3611

Surface and Volume Properties
Accessible surface: 504.948	Positive charged surface: 298.297	Negative charged surface: 206.651	Volume: 279
Hydrophobic surface: 350.721	Hydrophilic surface: 154.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00832222
CHEMDIV-ZINC00094564