MMsINC Database Search


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MMsINC code: MMs00986538

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC(=O)NCc1ccc(OC)cc1)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C21H22N2O4/c1-3-23-18-7-5-4-6-17(18)19(12-21(23)25)27-14-20(24)22-13-15-8-10-16(26-2)11-9-15/h4-12H,3,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9671 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.51367	SlogP: 3.002	Reactive groups: 0

Topological Properties
Globularity: 0.0294968	Sterimol/B1: 2.41323	Sterimol/B2: 3.12404	Sterimol/B3: 4.1885
Sterimol/B4: 7.86094	Sterimol/L: 20.2529

Surface and Volume Properties
Accessible surface: 660.05	Positive charged surface: 434.641	Negative charged surface: 225.409	Volume: 355
Hydrophobic surface: 534.047	Hydrophilic surface: 126.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.