MMsINC Database Search


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MMsINC code: MMs01046991

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O1c2c(N(CC1CC)C(=O)Nc1ccccc1OCC)cccc2

InChI:

InChI=1/C19H22N2O3/c1-3-14-13-21(16-10-6-8-12-18(16)24-14)19(22)20-15-9-5-7-11-17(15)23-4-2/h5-12,14H,3-4,13H2,1-2H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.501 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.25185	SlogP: 4.2948	Reactive groups: 0

Topological Properties
Globularity: 0.0237007	Sterimol/B1: 2.5247	Sterimol/B2: 2.53487	Sterimol/B3: 3.73617
Sterimol/B4: 9.5323	Sterimol/L: 14.4475

Surface and Volume Properties
Accessible surface: 600.706	Positive charged surface: 404.948	Negative charged surface: 195.757	Volume: 322
Hydrophobic surface: 525.559	Hydrophilic surface: 75.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.