MMsINC Database Search


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MMsINC code: MMs03417455

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CCC)c1ccc(cc1)\C=C/C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-3-15-23-19-12-9-17(10-13-19)11-14-20(22)21-16(2)18-7-5-4-6-8-18/h4-14,16H,3,15H2,1-2H3,(H,21,22)/b14-11-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0703 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.7113	SlogP: 4.4615	Reactive groups: 0

Topological Properties
Globularity: 0.0620165	Sterimol/B1: 2.44216	Sterimol/B2: 2.9181	Sterimol/B3: 4.48775
Sterimol/B4: 9.01225	Sterimol/L: 16.8701

Surface and Volume Properties
Accessible surface: 620.923	Positive charged surface: 396.124	Negative charged surface: 224.8	Volume: 326
Hydrophobic surface: 553.261	Hydrophilic surface: 67.662

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.