MMsINC Database Search


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MMsINC code: MMs00824575

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C)c1cc2c(nc(N3CCC(CC3)C(OCC)=O)cc2C)cc1

InChI:

InChI=1/C19H24N2O3/c1-4-24-19(22)14-7-9-21(10-8-14)18-11-13(2)16-12-15(23-3)5-6-17(16)20-18/h5-6,11-12,14H,4,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1347 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.78063	SlogP: 3.33132	Reactive groups: 0

Topological Properties
Globularity: 0.0259595	Sterimol/B1: 2.49111	Sterimol/B2: 4.43755	Sterimol/B3: 4.52327
Sterimol/B4: 5.01047	Sterimol/L: 20.7194

Surface and Volume Properties
Accessible surface: 609.731	Positive charged surface: 453.339	Negative charged surface: 150.98	Volume: 328
Hydrophobic surface: 517.227	Hydrophilic surface: 92.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.