MMsINC Database Search


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MMsINC code: MMs00675076

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(C)c(cc1)C)cc(NC(=O)COc1cc(ccc1)C)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.082 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -8.16912	SlogP: 5.43756	Reactive groups: 0

Topological Properties
Globularity: 0.00898816	Sterimol/B1: 2.30126	Sterimol/B2: 2.52212	Sterimol/B3: 3.43016
Sterimol/B4: 8.69757	Sterimol/L: 22.2175

Surface and Volume Properties
Accessible surface: 709.697	Positive charged surface: 428.851	Negative charged surface: 280.847	Volume: 378
Hydrophobic surface: 616.736	Hydrophilic surface: 92.961

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.