MMsINC Database Search


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MMsINC code: MMs03009825

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)N(C1CCCCC1)c1ncccc1

InChI:

InChI=1/C22H26N2O3/c1-26-19-13-11-17(16-20(19)27-2)12-14-22(25)24(18-8-4-3-5-9-18)21-10-6-7-15-23-21/h6-7,10-16,18H,3-5,8-9H2,1-2H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.156 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.37972	SlogP: 4.4779	Reactive groups: 0

Topological Properties
Globularity: 0.0518013	Sterimol/B1: 3.53982	Sterimol/B2: 3.82342	Sterimol/B3: 3.93825
Sterimol/B4: 7.57732	Sterimol/L: 17.6466

Surface and Volume Properties
Accessible surface: 640.31	Positive charged surface: 467.173	Negative charged surface: 173.137	Volume: 365.375
Hydrophobic surface: 588.91	Hydrophilic surface: 51.4

Pharmacophoric Properties
Hydrogen bond donors: 0	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.