MMsINC Database Search


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MMsINC code: MMs01393739

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)NCc1ccccc1

InChI:

InChI=1/C20H20N2O3/c23-19(22-12-15-6-2-1-3-7-15)14-25-20(24)11-10-16-13-21-18-9-5-4-8-17(16)18/h1-9,13,21H,10-12,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9153 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.94037	SlogP: 3.22647	Reactive groups: 1

Topological Properties
Globularity: 0.0236731	Sterimol/B1: 2.85717	Sterimol/B2: 4.14573	Sterimol/B3: 4.66987
Sterimol/B4: 4.82817	Sterimol/L: 21.3184

Surface and Volume Properties
Accessible surface: 646.609	Positive charged surface: 390.65	Negative charged surface: 250.873	Volume: 330.875
Hydrophobic surface: 503.847	Hydrophilic surface: 142.762

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.