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MMsINC code: MMs01437569

Type: Tautomer
Formula: C₂₂H₂₂N₂O₃

SMILES:

o1cccc1C(N(C)C)CNC(=O)C1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C22H22N2O3/c1-24(2)17(20-12-7-13-26-20)14-23-22(25)21-15-8-3-5-10-18(15)27-19-11-6-4-9-16(19)21/h3-13,17,21H,14H2,1-2H3,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.274 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.20125	SlogP: 4.0318	Reactive groups: 0

Topological Properties
Globularity: 0.125428	Sterimol/B1: 2.8326	Sterimol/B2: 5.25489	Sterimol/B3: 6.0117
Sterimol/B4: 6.66135	Sterimol/L: 15.7412

Surface and Volume Properties
Accessible surface: 630.321	Positive charged surface: 402.899	Negative charged surface: 227.421	Volume: 352.875
Hydrophobic surface: 605.107	Hydrophilic surface: 25.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01437568
ENAMINE-ZINC03431015