MMsINC Database Search


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MMsINC code: MMs00451484

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(=O)C(NC(=O)NCCc1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C19H22N2O3/c1-24-18(22)17(14-16-10-6-3-7-11-16)21-19(23)20-13-12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H2,20,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9426 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.67124	SlogP: 2.31254	Reactive groups: 1

Topological Properties
Globularity: 0.0608177	Sterimol/B1: 1.969	Sterimol/B2: 3.12931	Sterimol/B3: 3.97835
Sterimol/B4: 10.9972	Sterimol/L: 15.8917

Surface and Volume Properties
Accessible surface: 639.062	Positive charged surface: 405.903	Negative charged surface: 233.159	Volume: 329
Hydrophobic surface: 555.95	Hydrophilic surface: 83.112

Pharmacophoric Properties
Hydrogen bond donors: 2	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.