MMsINC Database Search


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MMsINC code: MMs03068259

Type: Ionized
Formula: C₂₁H₂₂NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1cc(ccc1)C)C(C)(C)C

InChI:

InChI=1/C21H23NO2/c1-13-6-5-7-14(10-13)20-17(12-19(23)24)16-11-15(21(2,3)4)8-9-18(16)22-20/h5-11,22H,12H2,1-4H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4036 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -6.85478	SlogP: 3.73319	Reactive groups: 0

Topological Properties
Globularity: 0.0830497	Sterimol/B1: 2.61434	Sterimol/B2: 3.75427	Sterimol/B3: 5.43628
Sterimol/B4: 6.06606	Sterimol/L: 16.6752

Surface and Volume Properties
Accessible surface: 583.067	Positive charged surface: 348.73	Negative charged surface: 230.261	Volume: 332
Hydrophobic surface: 446.238	Hydrophilic surface: 136.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03068258
PUBCHEM-ZINC03746161