MMsINC Database Search


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MMsINC code: MMs02797951

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(c1ccc(Nc2ncc(cc2)C(=O)N2CCCC2)cc1)c1ccccc1

InChI:

InChI=1/C22H21N3O2/c26-22(25-14-4-5-15-25)17-8-13-21(23-16-17)24-18-9-11-20(12-10-18)27-19-6-2-1-3-7-19/h1-3,6-13,16H,4-5,14-15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.218 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.43355	SlogP: 4.8535	Reactive groups: 0

Topological Properties
Globularity: 0.0479061	Sterimol/B1: 2.47187	Sterimol/B2: 2.88687	Sterimol/B3: 5.30807
Sterimol/B4: 6.20149	Sterimol/L: 20.6149

Surface and Volume Properties
Accessible surface: 648.373	Positive charged surface: 424.262	Negative charged surface: 224.11	Volume: 352.625
Hydrophobic surface: 579.738	Hydrophilic surface: 68.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.