MMsINC Database Search


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MMsINC code: MMs03127987

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O1CC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O

InChI:

InChI=1/C22H19NO2/c24-21-20(16-25-21)23-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,23H,16H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.226 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.21819	SlogP: 3.805	Reactive groups: 0

Topological Properties
Globularity: 0.643432	Sterimol/B1: 2.30006	Sterimol/B2: 3.14506	Sterimol/B3: 7.20223
Sterimol/B4: 9.21373	Sterimol/L: 11.8198

Surface and Volume Properties
Accessible surface: 542.628	Positive charged surface: 279.448	Negative charged surface: 226.474	Volume: 326
Hydrophobic surface: 460.995	Hydrophilic surface: 81.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.