MMsINC Database Search


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MMsINC code: MMs00760265

Type: Neutral
Formula: C₂₅H₃₄N₂O₄

SMILES:

O(CCC(=O)NNC(=O)COc1ccc(cc1)C(CC(C)(C)C)(C)C)c1ccccc1

InChI:

InChI=1/C25H34N2O4/c1-24(2,3)18-25(4,5)19-11-13-21(14-12-19)31-17-23(29)27-26-22(28)15-16-30-20-9-7-6-8-10-20/h6-14H,15-18H2,1-5H3,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=231.498 kcal/mol

Physical Properties
Molecular Weight: 426.557 g/mol	logS: -7.69942	SlogP: 4.3957	Reactive groups: 0

Topological Properties
Globularity: 0.0136526	Sterimol/B1: 1.969	Sterimol/B2: 3.75874	Sterimol/B3: 5.41737
Sterimol/B4: 6.45521	Sterimol/L: 25.7986

Surface and Volume Properties
Accessible surface: 767.687	Positive charged surface: 486.913	Negative charged surface: 280.774	Volume: 430.375
Hydrophobic surface: 569.415	Hydrophilic surface: 198.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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.