MMsINC Database Search


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MMsINC code: MMs00991717

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C)c1ccccc1CNC(=O)C(n1cccc1C(=O)c1ccccc1)C

InChI:

InChI=1/C22H22N2O3/c1-16(22(26)23-15-18-11-6-7-13-20(18)27-2)24-14-8-12-19(24)21(25)17-9-4-3-5-10-17/h3-14,16H,15H2,1-2H3,(H,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2086 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.2659	SlogP: 3.967	Reactive groups: 0

Topological Properties
Globularity: 0.0477202	Sterimol/B1: 2.24772	Sterimol/B2: 3.52593	Sterimol/B3: 5.11551
Sterimol/B4: 7.03738	Sterimol/L: 18.5548

Surface and Volume Properties
Accessible surface: 651.348	Positive charged surface: 394.792	Negative charged surface: 256.556	Volume: 356.5
Hydrophobic surface: 553.266	Hydrophilic surface: 98.082

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.