MMsINC Database Search


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MMsINC code: MMs02937555

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C22H19NO3/c1-16-8-5-6-13-20(16)26-15-21(24)23-19-12-7-11-18(14-19)22(25)17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.903 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.66497	SlogP: 4.24352	Reactive groups: 0

Topological Properties
Globularity: 0.0273164	Sterimol/B1: 2.39414	Sterimol/B2: 2.78807	Sterimol/B3: 4.32209
Sterimol/B4: 8.06723	Sterimol/L: 20.0317

Surface and Volume Properties
Accessible surface: 633.525	Positive charged surface: 357.56	Negative charged surface: 275.965	Volume: 340
Hydrophobic surface: 550.424	Hydrophilic surface: 83.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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.