MMsINC Database Search


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MMsINC code: MMs01740249

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(CC(O)CNc1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H19NO2/c21-17(13-20-16-9-2-1-3-10-16)14-22-19-12-6-8-15-7-4-5-11-18(15)19/h1-12,17,20-21H,13-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5597 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.7014	SlogP: 3.6916	Reactive groups: 0

Topological Properties
Globularity: 0.0112817	Sterimol/B1: 2.23323	Sterimol/B2: 3.52216	Sterimol/B3: 4.61147
Sterimol/B4: 5.24039	Sterimol/L: 18.6337

Surface and Volume Properties
Accessible surface: 567.867	Positive charged surface: 330.513	Negative charged surface: 227.619	Volume: 298.125
Hydrophobic surface: 510.924	Hydrophilic surface: 56.943

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.