MMsINC Database Search


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MMsINC code: MMs00553852

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)/C(=N\Nc1c2ncccc2ccc1)/CC

InChI:

InChI=1/C19H19N3O/c1-3-17(14-9-11-16(23-2)12-10-14)21-22-18-8-4-6-15-7-5-13-20-19(15)18/h4-13,22H,3H2,1-2H3/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.908 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.15376	SlogP: 4.4696	Reactive groups: 0

Topological Properties
Globularity: 0.0142925	Sterimol/B1: 2.05413	Sterimol/B2: 2.55718	Sterimol/B3: 3.53032
Sterimol/B4: 8.03041	Sterimol/L: 18.4642

Surface and Volume Properties
Accessible surface: 574.048	Positive charged surface: 370.286	Negative charged surface: 198.583	Volume: 309.25
Hydrophobic surface: 517.551	Hydrophilic surface: 56.497

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.