MMsINC Database Search


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MMsINC code: MMs00725650

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(=O)N2CCCCC2)cc1

InChI:

InChI=1/C20H22N2O3/c23-19(20(24)22-13-5-2-6-14-22)21-17-9-11-18(12-10-17)25-15-16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.066 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.22598	SlogP: 3.483	Reactive groups: 0

Topological Properties
Globularity: 0.0305682	Sterimol/B1: 3.28267	Sterimol/B2: 3.33547	Sterimol/B3: 3.55305
Sterimol/B4: 5.29335	Sterimol/L: 20.6446

Surface and Volume Properties
Accessible surface: 633.895	Positive charged surface: 417.661	Negative charged surface: 216.234	Volume: 330.125
Hydrophobic surface: 554.082	Hydrophilic surface: 79.813

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.