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MMsINC code: MMs00859163

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

OC(=O)CCc1n(c(cc1)-c1ccc(cc1)C)-c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3337 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.69023	SlogP: 4.42829	Reactive groups: 0

Topological Properties
Globularity: 0.0879751	Sterimol/B1: 2.66345	Sterimol/B2: 4.52434	Sterimol/B3: 6.34038
Sterimol/B4: 7.99312	Sterimol/L: 16.2899

Surface and Volume Properties
Accessible surface: 642.115	Positive charged surface: 381.952	Negative charged surface: 260.163	Volume: 355.625
Hydrophobic surface: 485.646	Hydrophilic surface: 156.469

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00859164
CHEMDIV-ZINC00920205