MMsINC Database Search


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MMsINC code: MMs00477633

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

OC=1c2c(N(CC)C(=O)C=1CCc1ccccc1)cccc2

InChI:

InChI=1/C19H19NO2/c1-2-20-17-11-7-6-10-15(17)18(21)16(19(20)22)13-12-14-8-4-3-5-9-14/h3-11,21H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2644 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.14482	SlogP: 3.95497	Reactive groups: 0

Topological Properties
Globularity: 0.0304736	Sterimol/B1: 2.14969	Sterimol/B2: 2.41789	Sterimol/B3: 3.58876
Sterimol/B4: 7.87628	Sterimol/L: 16.3276

Surface and Volume Properties
Accessible surface: 545.719	Positive charged surface: 326.33	Negative charged surface: 219.389	Volume: 297.75
Hydrophobic surface: 474.536	Hydrophilic surface: 71.183

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

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.