MMsINC Database Search


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MMsINC code: MMs02788699

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccccc3)c(cc1)C)cc(cc2)CC

InChI:

InChI=1/C24H22N2O3/c1-3-17-10-12-22-21(13-17)26-24(29-22)18-11-9-16(2)20(14-18)25-23(27)15-28-19-7-5-4-6-8-19/h4-14H,3,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.766 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.89697	SlogP: 5.38309	Reactive groups: 0

Topological Properties
Globularity: 0.0133079	Sterimol/B1: 2.10044	Sterimol/B2: 3.70665	Sterimol/B3: 4.564
Sterimol/B4: 8.77424	Sterimol/L: 21.1518

Surface and Volume Properties
Accessible surface: 706.442	Positive charged surface: 428.983	Negative charged surface: 277.459	Volume: 376.25
Hydrophobic surface: 601.161	Hydrophilic surface: 105.281

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.