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MMsINC code: MMs00860699

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc2C3C(CC=C3)C(Nc2cc1)c1ncccc1

InChI:

InChI=1/C18H16N2O2/c21-18(22)11-7-8-15-14(10-11)12-4-3-5-13(12)17(20-15)16-6-1-2-9-19-16/h1-4,6-10,12-13,17,20H,5H2,(H,21,22)/p-1/t12-,13+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1081 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -2.74521	SlogP: 2.3671	Reactive groups: 0

Topological Properties
Globularity: 0.0909011	Sterimol/B1: 2.58835	Sterimol/B2: 4.41372	Sterimol/B3: 4.56659
Sterimol/B4: 4.98054	Sterimol/L: 15.7138

Surface and Volume Properties
Accessible surface: 510.348	Positive charged surface: 301.404	Negative charged surface: 208.945	Volume: 279.375
Hydrophobic surface: 371.853	Hydrophilic surface: 138.495

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

search links for this molecule:

Parent related molecule:

MMs00860698
CHEMDIV-ZINC00972005