MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03249477

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1cc(OC)cc(OC)c1C(n1nnc2c1cccc2)C

InChI:

InChI=1/C17H19N3O3/c1-11(20-14-8-6-5-7-13(14)18-19-20)17-15(22-3)9-12(21-2)10-16(17)23-4/h5-11H,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.076 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.29692	SlogP: 3.1619	Reactive groups: 0

Topological Properties
Globularity: 0.173393	Sterimol/B1: 2.09159	Sterimol/B2: 5.07536	Sterimol/B3: 6.23335
Sterimol/B4: 6.67213	Sterimol/L: 15.1045

Surface and Volume Properties
Accessible surface: 557.669	Positive charged surface: 399.77	Negative charged surface: 157.899	Volume: 301.75
Hydrophobic surface: 484.935	Hydrophilic surface: 72.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.