MMsINC Database Search


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MMsINC code: MMs01658663

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)NCCCOC

InChI:

InChI=1/C22H24N2O4/c1-26-12-6-11-23-22(25)17-14-19(24-18-8-5-4-7-16(17)18)15-9-10-20(27-2)21(13-15)28-3/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.023 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.9599	SlogP: 3.6853	Reactive groups: 0

Topological Properties
Globularity: 0.00998149	Sterimol/B1: 2.46125	Sterimol/B2: 2.548	Sterimol/B3: 5.04373
Sterimol/B4: 10.3925	Sterimol/L: 19.0112

Surface and Volume Properties
Accessible surface: 695.007	Positive charged surface: 514.913	Negative charged surface: 168.993	Volume: 373.75
Hydrophobic surface: 612.938	Hydrophilic surface: 82.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.