MMsINC Database Search


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MMsINC code: MMs01179101

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(C(C)c1ccccc1)Cc1ncccc1

InChI:

InChI=1/C23H22N2O3/c1-17(18-7-3-2-4-8-18)25(16-20-9-5-6-12-24-20)23(26)19-10-11-21-22(15-19)28-14-13-27-21/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=317.776 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -4.43241	SlogP: 4.6183	Reactive groups: 0

Topological Properties
Globularity: 0.217994	Sterimol/B1: 2.4955	Sterimol/B2: 3.36826	Sterimol/B3: 6.73528
Sterimol/B4: 6.99101	Sterimol/L: 14.9966

Surface and Volume Properties
Accessible surface: 576.502	Positive charged surface: 397.819	Negative charged surface: 178.684	Volume: 357.875
Hydrophobic surface: 504.649	Hydrophilic surface: 71.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.