MMsINC Database Search


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MMsINC code: MMs00843588

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NC(CC)C)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C22H25N3O/c1-5-16(4)23-22(26)19-13-21(25-20-9-7-6-8-18(19)20)24-17-11-10-14(2)15(3)12-17/h6-13,16H,5H2,1-4H3,(H,23,26)(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4058 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.85516	SlogP: 5.12354	Reactive groups: 0

Topological Properties
Globularity: 0.0551937	Sterimol/B1: 1.97364	Sterimol/B2: 2.68309	Sterimol/B3: 5.61798
Sterimol/B4: 9.30822	Sterimol/L: 17.1698

Surface and Volume Properties
Accessible surface: 648.544	Positive charged surface: 408.44	Negative charged surface: 234.425	Volume: 361
Hydrophobic surface: 545.278	Hydrophilic surface: 103.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.