MMsINC Database Search


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MMsINC code: MMs02634593

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O(CC)c1ccc2c(cccc2)c1\C=N\c1ncccc1

InChI:

InChI=1/C18H16N2O/c1-2-21-17-11-10-14-7-3-4-8-15(14)16(17)13-20-18-9-5-6-12-19-18/h3-13H,2H2,1H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3193 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.61821	SlogP: 4.3841	Reactive groups: 0

Topological Properties
Globularity: 0.00785959	Sterimol/B1: 2.37713	Sterimol/B2: 2.37981	Sterimol/B3: 2.57243
Sterimol/B4: 9.45267	Sterimol/L: 14.5599

Surface and Volume Properties
Accessible surface: 521.993	Positive charged surface: 330.519	Negative charged surface: 180.383	Volume: 281.5
Hydrophobic surface: 469.759	Hydrophilic surface: 52.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.