MMsINC Database Search


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MMsINC code: MMs01233907

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O=C(C)c1cc(NC(=O)Cc2ccc(cc2)-c2ccccc2)ccc1

InChI:

InChI=1/C22H19NO2/c1-16(24)20-8-5-9-21(15-20)23-22(25)14-17-10-12-19(13-11-17)18-6-3-2-4-7-18/h2-13,15H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.989 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -6.15499	SlogP: 4.73737	Reactive groups: 0

Topological Properties
Globularity: 0.0577802	Sterimol/B1: 2.4706	Sterimol/B2: 3.74141	Sterimol/B3: 4.14878
Sterimol/B4: 8.20923	Sterimol/L: 17.8501

Surface and Volume Properties
Accessible surface: 612.154	Positive charged surface: 336.085	Negative charged surface: 266.718	Volume: 331.875
Hydrophobic surface: 534.858	Hydrophilic surface: 77.296

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.