MMsINC Database Search


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MMsINC code: MMs03146792

Type: Ionized
Formula: C₂₀H₁₈NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2C)C)-c1cc(ccc1C)C

InChI:

InChI=1/C20H19NO2/c1-11-5-6-13(3)15(8-11)18-10-17(20(22)23)16-9-12(2)7-14(4)19(16)21-18/h5-10H,1-4H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9323 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -6.18068	SlogP: 3.49898	Reactive groups: 0

Topological Properties
Globularity: 0.0898944	Sterimol/B1: 2.37118	Sterimol/B2: 4.36024	Sterimol/B3: 5.32824
Sterimol/B4: 6.21382	Sterimol/L: 15.442

Surface and Volume Properties
Accessible surface: 555.591	Positive charged surface: 300.834	Negative charged surface: 245.667	Volume: 307.875
Hydrophobic surface: 464.972	Hydrophilic surface: 90.619

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03146791
PUBCHEM-ZINC04651964