MMsINC Database Search


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MMsINC code: MMs00210384

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1cc(nc2c1cccc2)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9252 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.12577	SlogP: 3.927	Reactive groups: 0

Topological Properties
Globularity: 0.138669	Sterimol/B1: 2.27665	Sterimol/B2: 4.4353	Sterimol/B3: 6.82735
Sterimol/B4: 8.52349	Sterimol/L: 16.6465

Surface and Volume Properties
Accessible surface: 647.301	Positive charged surface: 410.361	Negative charged surface: 227.534	Volume: 363.75
Hydrophobic surface: 569.649	Hydrophilic surface: 77.652

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.