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MMsINC code: MMs01175527

Type: Tautomer
Formula: C₂₄H₂₇N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C24H27N3O3/c1-19-9-10-22-21(16-19)27(24(29)18-30-22)17-23(28)26-14-12-25(13-15-26)11-5-8-20-6-3-2-4-7-20/h2-10,16H,11-15,17-18H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.493 kcal/mol

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -4.54115	SlogP: 2.57802	Reactive groups: 0

Topological Properties
Globularity: 0.0608518	Sterimol/B1: 2.11437	Sterimol/B2: 3.18347	Sterimol/B3: 5.01803
Sterimol/B4: 8.37309	Sterimol/L: 20.7029

Surface and Volume Properties
Accessible surface: 715.905	Positive charged surface: 470.508	Negative charged surface: 245.397	Volume: 401
Hydrophobic surface: 627.237	Hydrophilic surface: 88.668

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:

MMs01175526
COMGENEX-ZINC05100138