MMsINC Database Search


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MMsINC code: MMs00829976

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C20H22N2O3/c1-15-9-11-17(12-10-15)21-19(23)18-8-5-13-22(18)20(24)25-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9263 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.52457	SlogP: 4.00112	Reactive groups: 0

Topological Properties
Globularity: 0.0674218	Sterimol/B1: 2.44967	Sterimol/B2: 3.15793	Sterimol/B3: 4.12715
Sterimol/B4: 8.65773	Sterimol/L: 18.5922

Surface and Volume Properties
Accessible surface: 653.876	Positive charged surface: 417.196	Negative charged surface: 236.68	Volume: 337.375
Hydrophobic surface: 590.624	Hydrophilic surface: 63.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.