MMsINC Database Search


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MMsINC code: MMs00893404

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O=C(C)c1cc(n(CC(=O)NC(CC)C)c1C)-c1ccccc1

InChI:

InChI=1/C19H24N2O2/c1-5-13(2)20-19(23)12-21-14(3)17(15(4)22)11-18(21)16-9-7-6-8-10-16/h6-11,13H,5,12H2,1-4H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7883 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.77171	SlogP: 3.84722	Reactive groups: 0

Topological Properties
Globularity: 0.0674673	Sterimol/B1: 3.22526	Sterimol/B2: 3.82552	Sterimol/B3: 6.04524
Sterimol/B4: 6.18949	Sterimol/L: 15.092

Surface and Volume Properties
Accessible surface: 570.735	Positive charged surface: 352.868	Negative charged surface: 217.867	Volume: 325.5
Hydrophobic surface: 467.356	Hydrophilic surface: 103.379

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.