MMsINC Database Search


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MMsINC code: MMs00246847

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22N2O3/c1-17-12-13-21-20(14-17)26(23(28)16-29-21)15-22(27)25-24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,24H,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.227 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.86249	SlogP: 3.72172	Reactive groups: 0

Topological Properties
Globularity: 0.113979	Sterimol/B1: 2.51831	Sterimol/B2: 3.9586	Sterimol/B3: 4.03421
Sterimol/B4: 9.10702	Sterimol/L: 14.5698

Surface and Volume Properties
Accessible surface: 661.197	Positive charged surface: 389.49	Negative charged surface: 271.707	Volume: 377.625
Hydrophobic surface: 586.783	Hydrophilic surface: 74.414

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.