MMsINC Database Search


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MMsINC code: MMs03071429

Type: Ionized
Formula: C₂₁H₂₀NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2C(C)C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H21NO2/c1-12(2)16-6-5-7-17-18(21(23)24)11-19(22-20(16)17)15-9-8-13(3)14(4)10-15/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)=80.5463 kcal/mol

Physical Properties
Molecular Weight: 318.396 g/mol	logS: -6.7372	SlogP: 4.00554	Reactive groups: 0

Topological Properties
Globularity: 0.0599408	Sterimol/B1: 3.58461	Sterimol/B2: 3.69287	Sterimol/B3: 5.29732
Sterimol/B4: 7.08522	Sterimol/L: 15.2733

Surface and Volume Properties
Accessible surface: 581.459	Positive charged surface: 317.711	Negative charged surface: 253.045	Volume: 324.625
Hydrophobic surface: 450.658	Hydrophilic surface: 130.801

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:

MMs03071428
PUBCHEM-ZINC03756819