MMsINC Database Search


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MMsINC code: MMs02592271

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C(=O)c1ccc(NCC(=O)Nc2ccccc2)cc1)C1CCCCC1

InChI:

InChI=1/C21H24N2O3/c24-20(23-18-7-3-1-4-8-18)15-22-17-13-11-16(12-14-17)21(25)26-19-9-5-2-6-10-19/h1,3-4,7-8,11-14,19,22H,2,5-6,9-10,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8735 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -5.03064	SlogP: 4.2267	Reactive groups: 0

Topological Properties
Globularity: 0.019866	Sterimol/B1: 3.54986	Sterimol/B2: 3.67314	Sterimol/B3: 3.74914
Sterimol/B4: 4.98723	Sterimol/L: 22.6955

Surface and Volume Properties
Accessible surface: 660.21	Positive charged surface: 435.06	Negative charged surface: 225.149	Volume: 350.625
Hydrophobic surface: 567.033	Hydrophilic surface: 93.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.