MMsINC Database Search


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MMsINC code: MMs00164148

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(CC(O)CN1C(=O)C(NC1=O)(C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-20(2)18(24)22(19(25)21-20)12-16(23)13-26-17-10-8-15(9-11-17)14-6-4-3-5-7-14/h3-11,16,23H,12-13H2,1-2H3,(H,21,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7169 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.75747	SlogP: 2.4237	Reactive groups: 0

Topological Properties
Globularity: 0.0285608	Sterimol/B1: 2.77782	Sterimol/B2: 3.11222	Sterimol/B3: 5.12663
Sterimol/B4: 5.19616	Sterimol/L: 21.021

Surface and Volume Properties
Accessible surface: 630.025	Positive charged surface: 363.677	Negative charged surface: 256.675	Volume: 342.125
Hydrophobic surface: 462.321	Hydrophilic surface: 167.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.