MMsINC Database Search


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MMsINC code: MMs01328657

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C21H19NO3/c23-20(22-14-13-16-7-2-1-3-8-16)15-25-21(24)19-12-6-10-17-9-4-5-11-18(17)19/h1-12H,13-15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0718 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.64643	SlogP: 3.35547	Reactive groups: 0

Topological Properties
Globularity: 0.0212731	Sterimol/B1: 3.60028	Sterimol/B2: 3.75057	Sterimol/B3: 4.29448
Sterimol/B4: 5.39704	Sterimol/L: 21.0055

Surface and Volume Properties
Accessible surface: 623.787	Positive charged surface: 360.216	Negative charged surface: 253.651	Volume: 329.75
Hydrophobic surface: 542.605	Hydrophilic surface: 81.182

Pharmacophoric Properties
Hydrogen bond donors: 1	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.