MMsINC Database Search


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MMsINC code: MMs00823398

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

Oc1ccc(cc1)/C(=N/NC(=O)C1CC1c1ccccc1)/CC

InChI:

InChI=1/C19H20N2O2/c1-2-18(14-8-10-15(22)11-9-14)20-21-19(23)17-12-16(17)13-6-4-3-5-7-13/h3-11,16-17,22H,2,12H2,1H3,(H,21,23)/b20-18-/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.142 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.72725	SlogP: 3.4262	Reactive groups: 0

Topological Properties
Globularity: 0.067067	Sterimol/B1: 2.1365	Sterimol/B2: 3.5506	Sterimol/B3: 3.89431
Sterimol/B4: 8.76087	Sterimol/L: 16.063

Surface and Volume Properties
Accessible surface: 600.442	Positive charged surface: 347.952	Negative charged surface: 252.489	Volume: 312.75
Hydrophobic surface: 457.483	Hydrophilic surface: 142.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.