MMsINC Database Search


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MMsINC code: MMs00942855

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)COc3cc(C)c(cc3)C)cc1)cc(cc2)CC

InChI:

InChI=1/C25H24N2O3/c1-4-18-6-12-23-22(14-18)27-25(30-23)19-7-9-20(10-8-19)26-24(28)15-29-21-11-5-16(2)17(3)13-21/h5-14H,4,15H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.172 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -8.68434	SlogP: 5.69151	Reactive groups: 0

Topological Properties
Globularity: 0.00784434	Sterimol/B1: 2.31056	Sterimol/B2: 3.54334	Sterimol/B3: 3.9741
Sterimol/B4: 5.02296	Sterimol/L: 25.2986

Surface and Volume Properties
Accessible surface: 733.977	Positive charged surface: 453.785	Negative charged surface: 280.192	Volume: 396.5
Hydrophobic surface: 618.532	Hydrophilic surface: 115.445

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.