MMsINC Database Search


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MMsINC code: MMs00990730

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(C)C)c1ccc(cc1)CNC(=O)Cn1c(cc(C(=O)C)c1C)-c1ccccc1

InChI:

InChI=1/C25H28N2O3/c1-17(2)30-22-12-10-20(11-13-22)15-26-25(29)16-27-18(3)23(19(4)28)14-24(27)21-8-6-5-7-9-21/h5-14,17H,15-16H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.759 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.38822	SlogP: 5.30252	Reactive groups: 0

Topological Properties
Globularity: 0.0325282	Sterimol/B1: 2.48409	Sterimol/B2: 3.11684	Sterimol/B3: 4.27515
Sterimol/B4: 10.2447	Sterimol/L: 20.6569

Surface and Volume Properties
Accessible surface: 726.852	Positive charged surface: 434.549	Negative charged surface: 292.303	Volume: 413.25
Hydrophobic surface: 600.559	Hydrophilic surface: 126.293

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.