MMsINC Database Search


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MMsINC code: MMs00855226

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(C)c1cc2c(n(c(C)c2C(=O)C)-c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C22H19NO2/c1-14-22(15(2)24)19-13-17(25-3)11-12-21(19)23(14)20-10-6-8-16-7-4-5-9-18(16)20/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.738 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.94657	SlogP: 5.30332	Reactive groups: 0

Topological Properties
Globularity: 0.200752	Sterimol/B1: 3.11339	Sterimol/B2: 4.86832	Sterimol/B3: 5.13527
Sterimol/B4: 8.45148	Sterimol/L: 14.3273

Surface and Volume Properties
Accessible surface: 581.97	Positive charged surface: 348.591	Negative charged surface: 224.543	Volume: 329
Hydrophobic surface: 535.536	Hydrophilic surface: 46.434

Pharmacophoric Properties
Hydrogen bond donors: 0	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.