MMsINC Database Search


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MMsINC code: MMs02302149

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O1CCN(CC1)C(C(O)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NO2/c1-19(21,17-10-6-3-7-11-17)18(16-8-4-2-5-9-16)20-12-14-22-15-13-20/h2-11,18,21H,12-15H2,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.271 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.44038	SlogP: 3.3746	Reactive groups: 0

Topological Properties
Globularity: 0.201019	Sterimol/B1: 2.18779	Sterimol/B2: 3.37091	Sterimol/B3: 4.20344
Sterimol/B4: 8.86923	Sterimol/L: 13.44

Surface and Volume Properties
Accessible surface: 512.938	Positive charged surface: 353.313	Negative charged surface: 159.625	Volume: 304.125
Hydrophobic surface: 465.747	Hydrophilic surface: 47.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.