MMsINC Database Search


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MMsINC code: MMs02054812

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)CCC(=O)NC1CC(=O)N(C1)c1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-25-18-10-7-15(8-11-18)9-12-19(23)21-16-13-20(24)22(14-16)17-5-3-2-4-6-17/h2-8,10-11,16H,9,12-14H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1466 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.44598	SlogP: 2.54947	Reactive groups: 0

Topological Properties
Globularity: 0.0689976	Sterimol/B1: 2.57284	Sterimol/B2: 3.79502	Sterimol/B3: 4.58629
Sterimol/B4: 6.76426	Sterimol/L: 19.2536

Surface and Volume Properties
Accessible surface: 632.142	Positive charged surface: 413.59	Negative charged surface: 218.553	Volume: 335.375
Hydrophobic surface: 545.433	Hydrophilic surface: 86.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.