MMsINC Database Search


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MMsINC code: MMs02625366

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(Nc1ncccc1)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6898 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.89584	SlogP: 3.92977	Reactive groups: 0

Topological Properties
Globularity: 0.0635643	Sterimol/B1: 3.58996	Sterimol/B2: 3.59159	Sterimol/B3: 3.81153
Sterimol/B4: 5.2981	Sterimol/L: 18.4589

Surface and Volume Properties
Accessible surface: 560.464	Positive charged surface: 319.506	Negative charged surface: 229.887	Volume: 290.375
Hydrophobic surface: 504.453	Hydrophilic surface: 56.011

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.