MMsINC Database Search


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MMsINC code: MMs00670014

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(Cc1ccc(cc1)C(=O)Nc1ccc(NC(=O)C)cc1)c1ccccc1

InChI:

InChI=1/C22H20N2O3/c1-16(25)23-19-11-13-20(14-12-19)24-22(26)18-9-7-17(8-10-18)15-27-21-5-3-2-4-6-21/h2-14H,15H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.03 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.3826	SlogP: 4.7427	Reactive groups: 0

Topological Properties
Globularity: 0.0201136	Sterimol/B1: 3.25291	Sterimol/B2: 3.43928	Sterimol/B3: 3.51443
Sterimol/B4: 4.363	Sterimol/L: 23.5043

Surface and Volume Properties
Accessible surface: 661	Positive charged surface: 382.617	Negative charged surface: 278.383	Volume: 350.75
Hydrophobic surface: 562.771	Hydrophilic surface: 98.229

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.