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MMsINC code: MMs00310191

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)=69.9814 kcal/mol

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

Topological Properties
Globularity: 0.150953	Sterimol/B1: 3.23231	Sterimol/B2: 3.62279	Sterimol/B3: 4.01041
Sterimol/B4: 5.89139	Sterimol/L: 14.9437

Surface and Volume Properties
Accessible surface: 499.85	Positive charged surface: 304.162	Negative charged surface: 195.688	Volume: 279.625
Hydrophobic surface: 353.594	Hydrophilic surface: 146.256

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:

MMs00310190
ASINEX-ZINC04140584