MMsINC Database Search


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MMsINC code: MMs00192915

Type: Neutral
Formula: C₂₅H₂₈N₂O₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)N(Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C25H28N2O4/c1-4-29-21-16-20(17-22(30-5-2)24(21)31-6-3)25(28)27(23-14-10-11-15-26-23)18-19-12-8-7-9-13-19/h7-17H,4-6,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.795 kcal/mol

Physical Properties
Molecular Weight: 420.509 g/mol	logS: -5.20267	SlogP: 5.3911	Reactive groups: 0

Topological Properties
Globularity: 0.0494842	Sterimol/B1: 2.57109	Sterimol/B2: 3.21788	Sterimol/B3: 3.75064
Sterimol/B4: 10.4638	Sterimol/L: 16.1737

Surface and Volume Properties
Accessible surface: 710.572	Positive charged surface: 490.878	Negative charged surface: 219.695	Volume: 414.375
Hydrophobic surface: 594.007	Hydrophilic surface: 116.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.