MMsINC Database Search


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MMsINC code: MMs00813571

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(N\N=C(\CCCC)/c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C19H22N2O/c1-3-4-13-18(16-10-6-5-7-11-16)20-21-19(22)17-12-8-9-15(2)14-17/h5-12,14H,3-4,13H2,1-2H3,(H,21,22)/b20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5933 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -5.55044	SlogP: 4.31932	Reactive groups: 0

Topological Properties
Globularity: 0.0349059	Sterimol/B1: 2.14284	Sterimol/B2: 2.51694	Sterimol/B3: 4.06147
Sterimol/B4: 9.87609	Sterimol/L: 16.8907

Surface and Volume Properties
Accessible surface: 587.475	Positive charged surface: 342.961	Negative charged surface: 244.514	Volume: 316.125
Hydrophobic surface: 513.412	Hydrophilic surface: 74.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.