MMsINC Database Search


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MMsINC code: MMs01179014

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(CC1CCCCC1)Cc1ccncc1

InChI:

InChI=1/C22H26N2O3/c25-22(19-6-7-20-21(14-19)27-13-12-26-20)24(15-17-4-2-1-3-5-17)16-18-8-10-23-11-9-18/h6-11,14,17H,1-5,12-13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.306 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.35875	SlogP: 4.3419	Reactive groups: 0

Topological Properties
Globularity: 0.111306	Sterimol/B1: 3.75443	Sterimol/B2: 4.33539	Sterimol/B3: 5.16659
Sterimol/B4: 8.58012	Sterimol/L: 14.7722

Surface and Volume Properties
Accessible surface: 612.357	Positive charged surface: 464.158	Negative charged surface: 148.198	Volume: 358.75
Hydrophobic surface: 550.046	Hydrophilic surface: 62.311

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.