MMsINC Database Search


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MMsINC code: MMs00110543

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C22H19NO2/c1-2-25-19-10-7-15(8-11-19)22(24)23-18-9-12-21-17(14-18)13-16-5-3-4-6-20(16)21/h3-12,14H,2,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.179 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -6.62972	SlogP: 4.90877	Reactive groups: 0

Topological Properties
Globularity: 0.0117946	Sterimol/B1: 2.55572	Sterimol/B2: 3.33674	Sterimol/B3: 4.0404
Sterimol/B4: 4.30693	Sterimol/L: 21.1147

Surface and Volume Properties
Accessible surface: 614.828	Positive charged surface: 366.003	Negative charged surface: 237.021	Volume: 330
Hydrophobic surface: 545.316	Hydrophilic surface: 69.512

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.