MMsINC Database Search


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MMsINC code: MMs03071885

Type: Ionized
Formula: C₂₁H₂₀NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C(CC)C)-c1ccccc1C

InChI:

InChI=1/C21H21NO2/c1-4-13(2)15-9-10-19-17(11-15)18(21(23)24)12-20(22-19)16-8-6-5-7-14(16)3/h5-13H,4H2,1-3H3,(H,23,24)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.655 kcal/mol

Physical Properties
Molecular Weight: 318.396 g/mol	logS: -7.09195	SlogP: 4.08722	Reactive groups: 0

Topological Properties
Globularity: 0.0668971	Sterimol/B1: 2.48732	Sterimol/B2: 4.32639	Sterimol/B3: 4.94955
Sterimol/B4: 5.2731	Sterimol/L: 17.4377

Surface and Volume Properties
Accessible surface: 589.681	Positive charged surface: 332.052	Negative charged surface: 249.426	Volume: 323.625
Hydrophobic surface: 456.905	Hydrophilic surface: 132.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03071884
PUBCHEM-ZINC03757324