MMsINC Database Search


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MMsINC code: MMs01122884

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NCCC(C)C)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C22H25N3O/c1-16(2)12-13-23-22(26)21-15-20(18-9-5-4-6-10-18)24-25(21)19-11-7-8-17(3)14-19/h4-11,14-16H,12-13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2361 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -6.26636	SlogP: 4.62362	Reactive groups: 0

Topological Properties
Globularity: 0.0465007	Sterimol/B1: 2.43013	Sterimol/B2: 2.52195	Sterimol/B3: 4.70234
Sterimol/B4: 12.3058	Sterimol/L: 17.0163

Surface and Volume Properties
Accessible surface: 670.484	Positive charged surface: 413.132	Negative charged surface: 257.353	Volume: 361.5
Hydrophobic surface: 582.487	Hydrophilic surface: 87.997

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.