MMsINC Database Search


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MMsINC code: MMs03959821

Type: Neutral
Formula: C₂₄H₃₀N₂O₄

SMILES:

O1CCN(CC1)c1ccc(NC(=O)c2ccc(cc2)C(C)C)cc1C(OCCC)=O

InChI:

InChI=1/C24H30N2O4/c1-4-13-30-24(28)21-16-20(9-10-22(21)26-11-14-29-15-12-26)25-23(27)19-7-5-18(6-8-19)17(2)3/h5-10,16-17H,4,11-15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.906 kcal/mol

Physical Properties
Molecular Weight: 410.514 g/mol	logS: -5.98883	SlogP: 4.4657	Reactive groups: 0

Topological Properties
Globularity: 0.0394455	Sterimol/B1: 2.37269	Sterimol/B2: 3.40924	Sterimol/B3: 3.78994
Sterimol/B4: 10.9803	Sterimol/L: 19.4321

Surface and Volume Properties
Accessible surface: 740.683	Positive charged surface: 539.561	Negative charged surface: 201.122	Volume: 413
Hydrophobic surface: 597.766	Hydrophilic surface: 142.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.