MMsINC Database Search


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MMsINC code: MMs00747296

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCCC=2CCCCC=2)cc1)CC

InChI:

InChI=1/C19H24N2O4/c1-2-25-19(24)15-8-10-16(11-9-15)21-18(23)17(22)20-13-12-14-6-4-3-5-7-14/h6,8-11H,2-5,7,12-13H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0761 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.43583	SlogP: 2.8085	Reactive groups: 0

Topological Properties
Globularity: 0.0168931	Sterimol/B1: 3.09508	Sterimol/B2: 3.31208	Sterimol/B3: 3.70657
Sterimol/B4: 4.65844	Sterimol/L: 23.5415

Surface and Volume Properties
Accessible surface: 661.408	Positive charged surface: 456.197	Negative charged surface: 205.211	Volume: 339.375
Hydrophobic surface: 490.696	Hydrophilic surface: 170.712

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.