MMsINC Database Search


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MMsINC code: MMs00983964

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(=O)c1cc(n(CC(=O)NCc2ccc(cc2)C)c1C)-c1ccc(cc1)C)CC

InChI:

InChI=1/C25H28N2O3/c1-5-30-25(29)22-14-23(21-12-8-18(3)9-13-21)27(19(22)4)16-24(28)26-15-20-10-6-17(2)7-11-20/h6-14H,5,15-16H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3582 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -6.02793	SlogP: 5.10626	Reactive groups: 0

Topological Properties
Globularity: 0.0302507	Sterimol/B1: 2.57728	Sterimol/B2: 3.52891	Sterimol/B3: 4.44229
Sterimol/B4: 9.79051	Sterimol/L: 21.1829

Surface and Volume Properties
Accessible surface: 752.824	Positive charged surface: 471.36	Negative charged surface: 281.464	Volume: 413.125
Hydrophobic surface: 651.985	Hydrophilic surface: 100.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.