MMsINC Database Search


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MMsINC code: MMs01167364

Type: Neutral
Formula: C₂₂H₃₂N₂O₄

SMILES:

o1c(ccc1C)CN(C(=O)CNCC(C)C)CCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H32N2O4/c1-16(2)13-23-14-22(25)24(15-19-8-6-17(3)28-19)11-10-18-7-9-20(26-4)21(12-18)27-5/h6-9,12,16,23H,10-11,13-15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.208 kcal/mol

Physical Properties
Molecular Weight: 388.508 g/mol	logS: -3.9178	SlogP: 3.68849	Reactive groups: 0

Topological Properties
Globularity: 0.065118	Sterimol/B1: 2.35913	Sterimol/B2: 2.38651	Sterimol/B3: 5.1172
Sterimol/B4: 12.0369	Sterimol/L: 19.8147

Surface and Volume Properties
Accessible surface: 745.955	Positive charged surface: 540.368	Negative charged surface: 205.586	Volume: 403.5
Hydrophobic surface: 639.602	Hydrophilic surface: 106.353

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.