MMsINC Database Search


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MMsINC code: MMs00853169

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NC(CC)C)c1cc(nc2c1cccc2)Nc1ccccc1CC

InChI:

InChI=1/C22H25N3O/c1-4-15(3)23-22(26)18-14-21(25-20-13-9-7-11-17(18)20)24-19-12-8-6-10-16(19)5-2/h6-15H,4-5H2,1-3H3,(H,23,26)(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3681 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.58301	SlogP: 5.06907	Reactive groups: 0

Topological Properties
Globularity: 0.0623427	Sterimol/B1: 2.44058	Sterimol/B2: 3.4323	Sterimol/B3: 4.16813
Sterimol/B4: 11.049	Sterimol/L: 16.2057

Surface and Volume Properties
Accessible surface: 640.783	Positive charged surface: 396.058	Negative charged surface: 239.156	Volume: 358.25
Hydrophobic surface: 532.553	Hydrophilic surface: 108.23

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.