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MMsINC code: MMs02123673

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)CNc1nc(nc2c1cccc2)C(OCC)=O

InChI:

InChI=1/C19H19N3O3/c1-3-25-19(23)18-21-16-10-5-4-9-15(16)17(22-18)20-12-13-7-6-8-14(11-13)24-2/h4-11H,3,12H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7799 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.60118	SlogP: 3.6936	Reactive groups: 0

Topological Properties
Globularity: 0.0495984	Sterimol/B1: 2.47732	Sterimol/B2: 3.65574	Sterimol/B3: 4.57611
Sterimol/B4: 9.0258	Sterimol/L: 18.4653

Surface and Volume Properties
Accessible surface: 634.889	Positive charged surface: 421.465	Negative charged surface: 208.016	Volume: 324
Hydrophobic surface: 505.757	Hydrophilic surface: 129.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.