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MMsINC code: MMs00312373

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O=C(N(CC(=O)NC(C)(C)C)c1ccccc1C)c1[nH]c(cc1)-c1ccccc1

InChI:

InChI=1/C24H27N3O2/c1-17-10-8-9-13-21(17)27(16-22(28)26-24(2,3)4)23(29)20-15-14-19(25-20)18-11-6-5-7-12-18/h5-15,25H,16H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.564 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -5.55487	SlogP: 4.55162	Reactive groups: 0

Topological Properties
Globularity: 0.137539	Sterimol/B1: 1.969	Sterimol/B2: 3.5481	Sterimol/B3: 6.7715
Sterimol/B4: 7.24621	Sterimol/L: 17.8317

Surface and Volume Properties
Accessible surface: 650.198	Positive charged surface: 393.194	Negative charged surface: 257.004	Volume: 396.625
Hydrophobic surface: 541.438	Hydrophilic surface: 108.76

Pharmacophoric Properties
Hydrogen bond donors: 2	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.