MMsINC Database Search


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MMsINC code: MMs00983930

Type: Neutral
Formula: C₂₅H₂₈N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)Cn1c(-c2ccccc2)c(C)c(C(OCC)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.73 kcal/mol

Physical Properties
Molecular Weight: 420.509 g/mol	logS: -5.67411	SlogP: 5.25244	Reactive groups: 0

Topological Properties
Globularity: 0.162342	Sterimol/B1: 2.34609	Sterimol/B2: 4.03104	Sterimol/B3: 7.658
Sterimol/B4: 9.54249	Sterimol/L: 17.5683

Surface and Volume Properties
Accessible surface: 749.778	Positive charged surface: 478.567	Negative charged surface: 271.21	Volume: 420.375
Hydrophobic surface: 636.841	Hydrophilic surface: 112.937

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.