MMsINC Database Search


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MMsINC code: MMs00137417

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

o1nc(nc1-c1cc(OC)c(OC)cc1)-c1ccc(nc1OCC)C

InChI:

InChI=1/C18H19N3O4/c1-5-24-18-13(8-6-11(2)19-18)16-20-17(25-21-16)12-7-9-14(22-3)15(10-12)23-4/h6-10H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.648 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -5.88243	SlogP: 3.52292	Reactive groups: 0

Topological Properties
Globularity: 0.0083084	Sterimol/B1: 2.06853	Sterimol/B2: 2.37707	Sterimol/B3: 2.50954
Sterimol/B4: 8.87499	Sterimol/L: 18.107

Surface and Volume Properties
Accessible surface: 631.156	Positive charged surface: 462.249	Negative charged surface: 168.907	Volume: 321.75
Hydrophobic surface: 536.794	Hydrophilic surface: 94.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.