MMsINC Database Search


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MMsINC code: MMs01974578

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CC)c1ccccc1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-3-20-16-12-8-7-11-15(16)17(19)18-13(2)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5607 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.00371	SlogP: 3.6718	Reactive groups: 0

Topological Properties
Globularity: 0.0608842	Sterimol/B1: 1.969	Sterimol/B2: 2.95328	Sterimol/B3: 4.34662
Sterimol/B4: 8.18969	Sterimol/L: 15.5384

Surface and Volume Properties
Accessible surface: 538.245	Positive charged surface: 332.206	Negative charged surface: 206.039	Volume: 278.75
Hydrophobic surface: 468.193	Hydrophilic surface: 70.052

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.