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MMsINC code: MMs01676872

Type: Tautomer
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(CC)c1ccccc1CN(CC(=O)Nc1ccc(OC)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.975 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.68073	SlogP: 3.4308	Reactive groups: 0

Topological Properties
Globularity: 0.0718257	Sterimol/B1: 2.31134	Sterimol/B2: 3.62486	Sterimol/B3: 3.99459
Sterimol/B4: 8.71246	Sterimol/L: 18.3799

Surface and Volume Properties
Accessible surface: 615.591	Positive charged surface: 440.971	Negative charged surface: 174.62	Volume: 334.25
Hydrophobic surface: 536.771	Hydrophilic surface: 78.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01676871
ENAMINE-ZINC06581205