MMsINC Database Search


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MMsINC code: MMs00680791

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C21H19N3O3/c1-14-11-12-22-19(13-14)24-21(26)17-5-3-4-6-18(17)23-20(25)15-7-9-16(27-2)10-8-15/h3-13H,1-2H3,(H,23,25)(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.626 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.90228	SlogP: 3.90322	Reactive groups: 0

Topological Properties
Globularity: 0.017008	Sterimol/B1: 2.65754	Sterimol/B2: 3.12632	Sterimol/B3: 3.43288
Sterimol/B4: 10.0454	Sterimol/L: 16.5081

Surface and Volume Properties
Accessible surface: 635.628	Positive charged surface: 413.893	Negative charged surface: 221.735	Volume: 347.125
Hydrophobic surface: 553.306	Hydrophilic surface: 82.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.