MMsINC Database Search


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MMsINC code: MMs00617394

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=Cc1cn(nc1-c1ccc(cc1)CC)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7769 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.92922	SlogP: 3.91417	Reactive groups: 1

Topological Properties
Globularity: 0.0233293	Sterimol/B1: 2.40671	Sterimol/B2: 3.4824	Sterimol/B3: 3.85289
Sterimol/B4: 7.33146	Sterimol/L: 16.9646

Surface and Volume Properties
Accessible surface: 536.544	Positive charged surface: 287.948	Negative charged surface: 248.596	Volume: 283.875
Hydrophobic surface: 423.782	Hydrophilic surface: 112.762

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.