MMsINC Database Search


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MMsINC code: MMs03461205

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

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

InChI:

InChI=1/C19H21NO2/c1-3-22-18-12-9-16(10-13-18)11-14-19(21)20-15(2)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3,(H,20,21)/b14-11-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.528 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.50953	SlogP: 4.0714	Reactive groups: 0

Topological Properties
Globularity: 0.0660992	Sterimol/B1: 2.50083	Sterimol/B2: 3.17531	Sterimol/B3: 4.1208
Sterimol/B4: 8.40915	Sterimol/L: 16.7083

Surface and Volume Properties
Accessible surface: 589.528	Positive charged surface: 369.247	Negative charged surface: 220.282	Volume: 309.125
Hydrophobic surface: 522.238	Hydrophilic surface: 67.29

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.