MMsINC Database Search


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MMsINC code: MMs00389708

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

o1c2cc(NC(=O)COc3cc(C)c(cc3)C)ccc2c2c1cccc2

InChI:

InChI=1/C22H19NO3/c1-14-7-9-17(11-15(14)2)25-13-22(24)23-16-8-10-19-18-5-3-4-6-20(18)26-21(19)12-16/h3-12H,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.072 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -7.67154	SlogP: 5.22034	Reactive groups: 0

Topological Properties
Globularity: 0.00991906	Sterimol/B1: 2.32363	Sterimol/B2: 3.4218	Sterimol/B3: 4.412
Sterimol/B4: 4.96099	Sterimol/L: 20.9349

Surface and Volume Properties
Accessible surface: 637.623	Positive charged surface: 364.843	Negative charged surface: 261.187	Volume: 336.875
Hydrophobic surface: 569.252	Hydrophilic surface: 68.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.