MMsINC Database Search


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MMsINC code: MMs00696321

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CCCC(=O)NC(C)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C19H23NO2/c1-15-8-6-11-18(14-15)22-13-7-12-19(21)20-16(2)17-9-4-3-5-10-17/h3-6,8-11,14,16H,7,12-13H2,1-2H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7102 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.26055	SlogP: 4.12692	Reactive groups: 0

Topological Properties
Globularity: 0.028685	Sterimol/B1: 2.94348	Sterimol/B2: 3.1151	Sterimol/B3: 4.26919
Sterimol/B4: 5.37807	Sterimol/L: 20.086

Surface and Volume Properties
Accessible surface: 618.978	Positive charged surface: 386.667	Negative charged surface: 232.312	Volume: 316.5
Hydrophobic surface: 557.058	Hydrophilic surface: 61.92

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.