MMsINC Database Search


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MMsINC code: MMs01457594

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC)c1ccccc1CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O3/c1-4-25-17-8-6-5-7-15(17)13-22-18(23)20(3,21-19(22)24)16-11-9-14(2)10-12-16/h5-12H,4,13H2,1-3H3,(H,21,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.705 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.74901	SlogP: 3.93882	Reactive groups: 0

Topological Properties
Globularity: 0.0826474	Sterimol/B1: 2.15595	Sterimol/B2: 3.24484	Sterimol/B3: 4.93411
Sterimol/B4: 8.89291	Sterimol/L: 16.1968

Surface and Volume Properties
Accessible surface: 586.505	Positive charged surface: 376.963	Negative charged surface: 209.542	Volume: 335.5
Hydrophobic surface: 486.373	Hydrophilic surface: 100.132

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.