MMsINC Database Search


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MMsINC code: MMs03071809

Type: Ionized
Formula: C₂₁H₂₀NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C(C)C)-c1ccc(cc1C)C

InChI:

InChI=1/C21H21NO2/c1-12(2)15-6-8-19-17(10-15)18(21(23)24)11-20(22-19)16-7-5-13(3)9-14(16)4/h5-12H,1-4H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0791 kcal/mol

Physical Properties
Molecular Weight: 318.396 g/mol	logS: -7.05065	SlogP: 4.00554	Reactive groups: 0

Topological Properties
Globularity: 0.061959	Sterimol/B1: 3.10954	Sterimol/B2: 3.58473	Sterimol/B3: 4.2665
Sterimol/B4: 6.46432	Sterimol/L: 17.4046

Surface and Volume Properties
Accessible surface: 594.035	Positive charged surface: 336.344	Negative charged surface: 248.993	Volume: 326.75
Hydrophobic surface: 462.91	Hydrophilic surface: 131.125

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:

MMs03071808
PUBCHEM-ZINC03757251