MMsINC Database Search


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MMsINC code: MMs01706803

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1ccccc1CC)c1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0678 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.77202	SlogP: 4.04947	Reactive groups: 0

Topological Properties
Globularity: 0.0222704	Sterimol/B1: 2.29321	Sterimol/B2: 2.42419	Sterimol/B3: 3.40438
Sterimol/B4: 7.43854	Sterimol/L: 16.0453

Surface and Volume Properties
Accessible surface: 518.225	Positive charged surface: 293.691	Negative charged surface: 219.355	Volume: 277.375
Hydrophobic surface: 452.2	Hydrophilic surface: 66.025

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.