MMsINC Database Search


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MMsINC code: MMs02788546

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc(C)c(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C22H20N2O3/c1-15-13-18(23-22(26)17-9-6-10-19(14-17)27-2)11-12-20(15)24-21(25)16-7-4-3-5-8-16/h3-14H,1-2H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.36 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.53571	SlogP: 4.50822	Reactive groups: 0

Topological Properties
Globularity: 0.00993462	Sterimol/B1: 2.13569	Sterimol/B2: 2.2409	Sterimol/B3: 3.47128
Sterimol/B4: 7.64985	Sterimol/L: 21.4967

Surface and Volume Properties
Accessible surface: 647.312	Positive charged surface: 385.058	Negative charged surface: 262.254	Volume: 350
Hydrophobic surface: 568.507	Hydrophilic surface: 78.805

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.