MMsINC Database Search


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MMsINC code: MMs01751313

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

Oc1ccc(cc1C(CC(=O)NC(C)C)c1ccccc1)C

InChI:

InChI=1/C19H23NO2/c1-13(2)20-19(22)12-16(15-7-5-4-6-8-15)17-11-14(3)9-10-18(17)21/h4-11,13,16,21H,12H2,1-3H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5956 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.88325	SlogP: 3.74722	Reactive groups: 0

Topological Properties
Globularity: 0.223222	Sterimol/B1: 2.20368	Sterimol/B2: 2.50454	Sterimol/B3: 6.87199
Sterimol/B4: 8.0112	Sterimol/L: 14.6099

Surface and Volume Properties
Accessible surface: 572.573	Positive charged surface: 375.07	Negative charged surface: 197.503	Volume: 312.625
Hydrophobic surface: 467.201	Hydrophilic surface: 105.372

Pharmacophoric Properties
Hydrogen bond donors: 2	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.