MMsINC Database Search


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MMsINC code: MMs00239738

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1c2cc(Nc3ncccc3C(=O)N3CCCCC3)ccc2OC1

InChI:

InChI=1/C18H19N3O3/c22-18(21-9-2-1-3-10-21)14-5-4-8-19-17(14)20-13-6-7-15-16(11-13)24-12-23-15/h4-8,11H,1-3,9-10,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8652 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.80771	SlogP: 3.18	Reactive groups: 0

Topological Properties
Globularity: 0.0950627	Sterimol/B1: 2.45025	Sterimol/B2: 3.6453	Sterimol/B3: 4.37578
Sterimol/B4: 8.31454	Sterimol/L: 15.9866

Surface and Volume Properties
Accessible surface: 567.004	Positive charged surface: 408.662	Negative charged surface: 158.343	Volume: 304.625
Hydrophobic surface: 470.786	Hydrophilic surface: 96.218

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.