MMsINC Database Search


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MMsINC code: MMs00823397

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)=128.043 kcal/mol

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

Topological Properties
Globularity: 0.0815402	Sterimol/B1: 2.49206	Sterimol/B2: 2.74896	Sterimol/B3: 4.45172
Sterimol/B4: 8.42378	Sterimol/L: 15.1156

Surface and Volume Properties
Accessible surface: 585.934	Positive charged surface: 359.124	Negative charged surface: 226.811	Volume: 312.375
Hydrophobic surface: 461.067	Hydrophilic surface: 124.867

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.