MMsINC Database Search


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MMsINC code: MMs00447377

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)NC(Cc2ccccc2)C(OC)=O)cc1

InChI:

InChI=1/C19H22N2O4/c1-3-25-16-11-9-15(10-12-16)20-19(23)21-17(18(22)24-2)13-14-7-5-4-6-8-14/h4-12,17H,3,13H2,1-2H3,(H2,20,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4585 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.04332	SlogP: 2.99107	Reactive groups: 0

Topological Properties
Globularity: 0.0539147	Sterimol/B1: 3.34318	Sterimol/B2: 4.07418	Sterimol/B3: 6.42261
Sterimol/B4: 6.53288	Sterimol/L: 16.8054

Surface and Volume Properties
Accessible surface: 641.541	Positive charged surface: 427.048	Negative charged surface: 214.493	Volume: 337.5
Hydrophobic surface: 534.676	Hydrophilic surface: 106.865

Pharmacophoric Properties
Hydrogen bond donors: 2	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.