MMsINC Database Search


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MMsINC code: MMs02913811

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(NCC)c1cc(nc2c1cccc2)-c1ccccc1C

InChI:

InChI=1/C19H18N2O/c1-3-20-19(22)16-12-18(14-9-5-4-8-13(14)2)21-17-11-7-6-10-15(16)17/h4-12H,3H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.518 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.31586	SlogP: 3.95992	Reactive groups: 0

Topological Properties
Globularity: 0.0725721	Sterimol/B1: 1.969	Sterimol/B2: 3.27691	Sterimol/B3: 3.79107
Sterimol/B4: 10.4663	Sterimol/L: 13.542

Surface and Volume Properties
Accessible surface: 550.464	Positive charged surface: 328.47	Negative charged surface: 213.055	Volume: 295.875
Hydrophobic surface: 482.507	Hydrophilic surface: 67.957

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.