MMsINC Database Search


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MMsINC code: MMs00273315

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O(CCC)c1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H18N2O/c1-2-13-22-19-20-17(15-9-5-3-6-10-15)14-18(21-19)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4832 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -6.2592	SlogP: 4.5994	Reactive groups: 0

Topological Properties
Globularity: 0.009675	Sterimol/B1: 2.37471	Sterimol/B2: 2.37591	Sterimol/B3: 2.50731
Sterimol/B4: 10.2322	Sterimol/L: 15.6445

Surface and Volume Properties
Accessible surface: 574.611	Positive charged surface: 328.092	Negative charged surface: 234.572	Volume: 295.125
Hydrophobic surface: 503.633	Hydrophilic surface: 70.978

Pharmacophoric Properties
Hydrogen bond donors: 0	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.