MMsINC Database Search


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MMsINC code: MMs00434396

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)\C=N\Nc1cc(nc2c1cccc2C)C

InChI:

InChI=1/C19H19N3O/c1-13-5-4-6-17-18(11-14(2)21-19(13)17)22-20-12-15-7-9-16(23-3)10-8-15/h4-12H,1-3H3,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9029 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.11969	SlogP: 4.30624	Reactive groups: 0

Topological Properties
Globularity: 0.0053303	Sterimol/B1: 2.37773	Sterimol/B2: 2.51294	Sterimol/B3: 4.55533
Sterimol/B4: 5.85829	Sterimol/L: 18.6141

Surface and Volume Properties
Accessible surface: 590.947	Positive charged surface: 383.827	Negative charged surface: 201.81	Volume: 311
Hydrophobic surface: 535.162	Hydrophilic surface: 55.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.