MMsINC Database Search


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MMsINC code: MMs01667592

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(c1ccc(cc1)C(=O)N(Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C21H19NO2/c1-22(16-17-8-4-2-5-9-17)21(23)18-12-14-20(15-13-18)24-19-10-6-3-7-11-19/h2-15H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.766 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -4.97563	SlogP: 5.0175	Reactive groups: 0

Topological Properties
Globularity: 0.0583601	Sterimol/B1: 2.38286	Sterimol/B2: 2.9543	Sterimol/B3: 4.47558
Sterimol/B4: 6.00651	Sterimol/L: 18.4459

Surface and Volume Properties
Accessible surface: 584.713	Positive charged surface: 347.873	Negative charged surface: 236.84	Volume: 321.5
Hydrophobic surface: 551.035	Hydrophilic surface: 33.678

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.