MMsINC Database Search


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MMsINC code: MMs00068430

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NCCc1ccccc1

InChI:

InChI=1/C22H19NO2/c24-22(23-15-14-16-8-2-1-3-9-16)21-17-10-4-6-12-19(17)25-20-13-7-5-11-18(20)21/h1-13,21H,14-15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7299 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.61326	SlogP: 4.28307	Reactive groups: 0

Topological Properties
Globularity: 0.0834239	Sterimol/B1: 3.04155	Sterimol/B2: 4.38125	Sterimol/B3: 4.96523
Sterimol/B4: 7.11544	Sterimol/L: 16.3879

Surface and Volume Properties
Accessible surface: 603.165	Positive charged surface: 345.245	Negative charged surface: 257.92	Volume: 326.625
Hydrophobic surface: 574.864	Hydrophilic surface: 28.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.