MMsINC Database Search


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MMsINC code: MMs03074429

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

O(CC)C(=O)N(NC(=O)C(O)(c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C25H26N2O4/c1-4-31-24(29)27(22-8-6-5-7-9-22)26-23(28)25(30,20-14-10-18(2)11-15-20)21-16-12-19(3)13-17-21/h5-17,30H,4H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.147 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -6.4506	SlogP: 4.54514	Reactive groups: 0

Topological Properties
Globularity: 0.287034	Sterimol/B1: 2.75299	Sterimol/B2: 3.46209	Sterimol/B3: 7.02791
Sterimol/B4: 10.0631	Sterimol/L: 13.6224

Surface and Volume Properties
Accessible surface: 719.577	Positive charged surface: 448.567	Negative charged surface: 271.01	Volume: 413.875
Hydrophobic surface: 629.265	Hydrophilic surface: 90.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.