MMsINC Database Search


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MMsINC code: MMs02268718

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O(CC)c1ccc(\N=C\c2c3ncccc3ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7652 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.27575	SlogP: 4.3841	Reactive groups: 0

Topological Properties
Globularity: 0.020525	Sterimol/B1: 2.73163	Sterimol/B2: 3.23516	Sterimol/B3: 4.80161
Sterimol/B4: 4.88302	Sterimol/L: 17.4288

Surface and Volume Properties
Accessible surface: 547.318	Positive charged surface: 356.831	Negative charged surface: 185.013	Volume: 280.625
Hydrophobic surface: 491.965	Hydrophilic surface: 55.353

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.