MMsINC Database Search


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MMsINC code: MMs01287162

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C)c1ccccc1CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO2/c1-25-20-15-9-8-14-19(20)16-21(24)23-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,22H,16H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1358 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.17866	SlogP: 4.23897	Reactive groups: 0

Topological Properties
Globularity: 0.127785	Sterimol/B1: 2.46506	Sterimol/B2: 3.33358	Sterimol/B3: 4.78144
Sterimol/B4: 9.1345	Sterimol/L: 15.1257

Surface and Volume Properties
Accessible surface: 624.963	Positive charged surface: 386.314	Negative charged surface: 238.649	Volume: 338.75
Hydrophobic surface: 598.227	Hydrophilic surface: 26.736

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.