MMsINC Database Search


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MMsINC code: MMs03073055

Type: Ionized
Formula: C₂₀H₂₀NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1ccccc1C)C(C)C

InChI:

InChI=1/C20H21NO2/c1-12(2)14-8-9-18-16(10-14)17(11-19(22)23)20(21-18)15-7-5-4-6-13(15)3/h4-10,12,21H,11H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0117 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -6.33956	SlogP: 3.55909	Reactive groups: 0

Topological Properties
Globularity: 0.0789864	Sterimol/B1: 2.21143	Sterimol/B2: 2.47831	Sterimol/B3: 4.3326
Sterimol/B4: 7.75076	Sterimol/L: 16.1494

Surface and Volume Properties
Accessible surface: 561.305	Positive charged surface: 328.769	Negative charged surface: 229.219	Volume: 315.375
Hydrophobic surface: 434.897	Hydrophilic surface: 126.408

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

search links for this molecule:

Parent related molecule:

MMs03073054
PUBCHEM-ZINC03760000