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MMsINC code: MMs01760625

Type: Tautomer
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1ccc(\N=C\2/c3c(N(CN4CCC(CC4)C)C/2=O)cccc3)cc1

InChI:

InChI=1/C22H25N3O2/c1-16-11-13-24(14-12-16)15-25-20-6-4-3-5-19(20)21(22(25)26)23-17-7-9-18(27-2)10-8-17/h3-10,16H,11-15H2,1-2H3/b23-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.243 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.7765	SlogP: 3.852	Reactive groups: 0

Topological Properties
Globularity: 0.108682	Sterimol/B1: 2.46139	Sterimol/B2: 2.64458	Sterimol/B3: 5.33693
Sterimol/B4: 10.2805	Sterimol/L: 15.921

Surface and Volume Properties
Accessible surface: 639.128	Positive charged surface: 458.907	Negative charged surface: 180.221	Volume: 363
Hydrophobic surface: 569.216	Hydrophilic surface: 69.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01760624
IBS-ZINC01060229