MMsINC Database Search


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MMsINC code: MMs00160294

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N1CCC(CC1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C23H28N2O4/c1-16-4-6-17(7-5-16)15-24-22(26)18-8-10-25(11-9-18)23(27)19-12-20(28-2)14-21(13-19)29-3/h4-7,12-14,18H,8-11,15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.973 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -4.24903	SlogP: 3.44722	Reactive groups: 0

Topological Properties
Globularity: 0.0419656	Sterimol/B1: 3.28731	Sterimol/B2: 3.84138	Sterimol/B3: 4.70338
Sterimol/B4: 5.44459	Sterimol/L: 21.7896

Surface and Volume Properties
Accessible surface: 715.483	Positive charged surface: 517.005	Negative charged surface: 198.477	Volume: 392.375
Hydrophobic surface: 620.267	Hydrophilic surface: 95.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.