MMsINC Database Search


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

MMsINC code: MMs01707408

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C)c1cc(COc2ncnc3c2cccc3)c(cc1OC)C

InChI:

InChI=1/C18H18N2O3/c1-12-8-16(21-2)17(22-3)9-13(12)10-23-18-14-6-4-5-7-15(14)19-11-20-18/h4-9,11H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1931 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.83864	SlogP: 3.80082	Reactive groups: 0

Topological Properties
Globularity: 0.0105379	Sterimol/B1: 2.38994	Sterimol/B2: 2.47523	Sterimol/B3: 2.51224
Sterimol/B4: 8.86048	Sterimol/L: 16.8111

Surface and Volume Properties
Accessible surface: 561.996	Positive charged surface: 397.42	Negative charged surface: 159.539	Volume: 301
Hydrophobic surface: 469.866	Hydrophilic surface: 92.13

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.