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MMsINC code: MMs03163855

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(NCCCCCC)c1cc(nc2c1cc(cc2)C)-c1n(ccc1)C

InChI:

InChI=1/C22H27N3O/c1-4-5-6-7-12-23-22(26)18-15-20(21-9-8-13-25(21)3)24-19-11-10-16(2)14-17(18)19/h8-11,13-15H,4-7,12H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1328 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -5.36932	SlogP: 5.21802	Reactive groups: 0

Topological Properties
Globularity: 0.011363	Sterimol/B1: 2.43116	Sterimol/B2: 2.69402	Sterimol/B3: 6.50456
Sterimol/B4: 7.91204	Sterimol/L: 18.5424

Surface and Volume Properties
Accessible surface: 673.678	Positive charged surface: 459.93	Negative charged surface: 208.888	Volume: 366.375
Hydrophobic surface: 572.13	Hydrophilic surface: 101.548

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.