MMsINC Database Search


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MMsINC code: MMs00584104

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

Oc1ccc(NC(=O)C(C)c2ccc(cc2)CC(C)C)cc1

InChI:

InChI=1/C19H23NO2/c1-13(2)12-15-4-6-16(7-5-15)14(3)19(22)20-17-8-10-18(21)11-9-17/h4-11,13-14,21H,12H2,1-3H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9083 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -5.27574	SlogP: 4.33287	Reactive groups: 0

Topological Properties
Globularity: 0.0585429	Sterimol/B1: 2.22249	Sterimol/B2: 4.61879	Sterimol/B3: 4.80601
Sterimol/B4: 5.60019	Sterimol/L: 18.3038

Surface and Volume Properties
Accessible surface: 579.733	Positive charged surface: 374.416	Negative charged surface: 205.317	Volume: 311.25
Hydrophobic surface: 441.562	Hydrophilic surface: 138.171

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.