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MMsINC code: MMs03902853

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C(=O)NCCc1ncccc1

InChI:

InChI=1/C22H22N2O3/c1-26-21-15-18(22(25)24-14-12-19-9-5-6-13-23-19)10-11-20(21)27-16-17-7-3-2-4-8-17/h2-11,13,15H,12,14,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8856 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.12382	SlogP: 3.90807	Reactive groups: 0

Topological Properties
Globularity: 0.0279929	Sterimol/B1: 2.23471	Sterimol/B2: 3.17726	Sterimol/B3: 4.06066
Sterimol/B4: 7.80804	Sterimol/L: 22.5608

Surface and Volume Properties
Accessible surface: 686.957	Positive charged surface: 454.254	Negative charged surface: 232.703	Volume: 359.875
Hydrophobic surface: 618.053	Hydrophilic surface: 68.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.