MMsINC Database Search


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MMsINC code: MMs01222716

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.447 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.75296	SlogP: 4.362	Reactive groups: 0

Topological Properties
Globularity: 0.0248965	Sterimol/B1: 2.52761	Sterimol/B2: 3.92886	Sterimol/B3: 4.31915
Sterimol/B4: 5.58918	Sterimol/L: 17.0546

Surface and Volume Properties
Accessible surface: 550.015	Positive charged surface: 361.766	Negative charged surface: 178.313	Volume: 299
Hydrophobic surface: 500.246	Hydrophilic surface: 49.769

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.