MMsINC Database Search


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MMsINC code: MMs02819911

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1ccccc1)CCc1nc2c(cc1)cccc2

InChI:

InChI=1/C18H16N2O/c21-18(20-15-7-2-1-3-8-15)13-12-16-11-10-14-6-4-5-9-17(14)19-16/h1-11H,12-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6692 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.03972	SlogP: 3.80607	Reactive groups: 0

Topological Properties
Globularity: 0.0141743	Sterimol/B1: 2.76884	Sterimol/B2: 3.14815	Sterimol/B3: 4.3678
Sterimol/B4: 4.41671	Sterimol/L: 18.3568

Surface and Volume Properties
Accessible surface: 539.931	Positive charged surface: 316.868	Negative charged surface: 217.873	Volume: 279.875
Hydrophobic surface: 485.502	Hydrophilic surface: 54.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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.