MMsINC Database Search


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MMsINC code: MMs02703949

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

o1c(C)c(cc1C)\C=N\c1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C19H18N2O/c1-14-12-16(15(2)22-14)13-20-17-8-10-19(11-9-17)21-18-6-4-3-5-7-18/h3-13,21H,1-2H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2867 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.15537	SlogP: 5.39064	Reactive groups: 0

Topological Properties
Globularity: 0.0589602	Sterimol/B1: 2.67252	Sterimol/B2: 4.2364	Sterimol/B3: 4.3164
Sterimol/B4: 5.20871	Sterimol/L: 18.9372

Surface and Volume Properties
Accessible surface: 582.232	Positive charged surface: 339.127	Negative charged surface: 243.106	Volume: 300.5
Hydrophobic surface: 538.28	Hydrophilic surface: 43.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.