MMsINC Database Search


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MMsINC code: MMs03071427

Type: Ionized
Formula: C₂₁H₂₀NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2C(C)C)-c1cc(ccc1C)C

InChI:

InChI=1/C21H21NO2/c1-12(2)15-6-5-7-16-18(21(23)24)11-19(22-20(15)16)17-10-13(3)8-9-14(17)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)=82.0842 kcal/mol

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

Topological Properties
Globularity: 0.142461	Sterimol/B1: 2.6148	Sterimol/B2: 5.44494	Sterimol/B3: 5.79746
Sterimol/B4: 6.40376	Sterimol/L: 14.2268

Surface and Volume Properties
Accessible surface: 574.442	Positive charged surface: 318.563	Negative charged surface: 247.081	Volume: 327.75
Hydrophobic surface: 449.028	Hydrophilic surface: 125.414

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:

MMs03071426
PUBCHEM-ZINC03756818