MMsINC Database Search


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MMsINC code: MMs01364844

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O(C(=O)c1c2c(nc(CC)c1C)cccc2)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C23H24N2O3/c1-4-19-15(2)22(18-12-8-9-13-20(18)25-19)23(27)28-14-21(26)24-16(3)17-10-6-5-7-11-17/h5-13,16H,4,14H2,1-3H3,(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7498 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -5.29846	SlogP: 4.23529	Reactive groups: 0

Topological Properties
Globularity: 0.0584802	Sterimol/B1: 2.38368	Sterimol/B2: 2.57155	Sterimol/B3: 5.45298
Sterimol/B4: 8.96504	Sterimol/L: 18.7715

Surface and Volume Properties
Accessible surface: 693.191	Positive charged surface: 399.679	Negative charged surface: 287.312	Volume: 374.75
Hydrophobic surface: 566.995	Hydrophilic surface: 126.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.