MMsINC Database Search


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MMsINC code: MMs01206257

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

o1nc(nc1CCN(C(=O)c1ccc(cc1)C)CCCC)-c1ccccc1

InChI:

InChI=1/C22H25N3O2/c1-3-4-15-25(22(26)19-12-10-17(2)11-13-19)16-14-20-23-21(24-27-20)18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.256 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -6.57136	SlogP: 4.52999	Reactive groups: 0

Topological Properties
Globularity: 0.0234164	Sterimol/B1: 2.32326	Sterimol/B2: 2.37806	Sterimol/B3: 3.60542
Sterimol/B4: 9.17309	Sterimol/L: 20.5289

Surface and Volume Properties
Accessible surface: 681.916	Positive charged surface: 413.881	Negative charged surface: 268.035	Volume: 369.5
Hydrophobic surface: 582.644	Hydrophilic surface: 99.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.