MMsINC Database Search


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MMsINC code: MMs00855628

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

OC(c1ccccc1)c1nc2c(n1CC(C)=C)cccc2

InChI:

InChI=1/C18H18N2O/c1-13(2)12-20-16-11-7-6-10-15(16)19-18(20)17(21)14-8-4-3-5-9-14/h3-11,17,21H,1,12H2,2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.935 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.58251	SlogP: 4.056	Reactive groups: 0

Topological Properties
Globularity: 0.159469	Sterimol/B1: 3.0174	Sterimol/B2: 3.88749	Sterimol/B3: 4.20586
Sterimol/B4: 8.16469	Sterimol/L: 13.0923

Surface and Volume Properties
Accessible surface: 515.573	Positive charged surface: 284.655	Negative charged surface: 230.918	Volume: 288
Hydrophobic surface: 419.673	Hydrophilic surface: 95.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.