MMsINC Database Search


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MMsINC code: MMs00434382

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1ccccc1\C=N\Nc1cc(nc2c1cc(cc2)C)C

InChI:

InChI=1/C19H19N3O/c1-13-8-9-17-16(10-13)18(11-14(2)21-17)22-20-12-15-6-4-5-7-19(15)23-3/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)=104.774 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.43314	SlogP: 4.30624	Reactive groups: 0

Topological Properties
Globularity: 0.00726178	Sterimol/B1: 2.22969	Sterimol/B2: 2.36749	Sterimol/B3: 2.51251
Sterimol/B4: 8.91079	Sterimol/L: 16.5273

Surface and Volume Properties
Accessible surface: 569.079	Positive charged surface: 367.664	Negative charged surface: 196.105	Volume: 311
Hydrophobic surface: 517.6	Hydrophilic surface: 51.479

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.