MMsINC Database Search


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MMsINC code: MMs01280243

Type: Tautomer
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)C(N(C)C)CNC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C22H24N2O3/c1-24(2)20(15-8-10-18(27-3)11-9-15)14-23-22(26)19-12-16-6-4-5-7-17(16)13-21(19)25/h4-13,20,25H,14H2,1-3H3,(H,23,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.935 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.76311	SlogP: 3.6822	Reactive groups: 0

Topological Properties
Globularity: 0.0434711	Sterimol/B1: 2.35365	Sterimol/B2: 4.08387	Sterimol/B3: 5.58258
Sterimol/B4: 6.10498	Sterimol/L: 20.2229

Surface and Volume Properties
Accessible surface: 642.502	Positive charged surface: 443.851	Negative charged surface: 187.852	Volume: 363.25
Hydrophobic surface: 556.405	Hydrophilic surface: 86.097

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs01280242
ENAMINE-ZINC02657934