MMsINC Database Search


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MMsINC code: MMs01230452

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(CC)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H22N2O2/c1-4-13(2)15-5-9-18(10-6-15)21-19(23)16-7-11-17(12-8-16)20-14(3)22/h5-13H,4H2,1-3H3,(H,20,22)(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6244 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -5.5839	SlogP: 4.4108	Reactive groups: 0

Topological Properties
Globularity: 0.0235087	Sterimol/B1: 2.37174	Sterimol/B2: 2.63008	Sterimol/B3: 4.23029
Sterimol/B4: 5.04106	Sterimol/L: 20.1818

Surface and Volume Properties
Accessible surface: 596.004	Positive charged surface: 367.458	Negative charged surface: 228.546	Volume: 318
Hydrophobic surface: 465.061	Hydrophilic surface: 130.943

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.