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MMsINC code: MMs01437572

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.359 kcal/mol

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

Topological Properties
Globularity: 0.123354	Sterimol/B1: 2.56673	Sterimol/B2: 4.43592	Sterimol/B3: 6.13192
Sterimol/B4: 7.52062	Sterimol/L: 15.7706

Surface and Volume Properties
Accessible surface: 630.475	Positive charged surface: 399.265	Negative charged surface: 231.21	Volume: 353.5
Hydrophobic surface: 607.559	Hydrophilic surface: 22.916

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

search links for this molecule:

Parent related molecule:

MMs01437571
ENAMINE-ZINC03431017