MMsINC Database Search


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

MMsINC code: MMs03109992

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1cc(OC)ccc1CNc1nc(ncc1)-c1cc(OC)ccc1

InChI:

InChI=1/C20H21N3O3/c1-24-16-6-4-5-14(11-16)20-21-10-9-19(23-20)22-13-15-7-8-17(25-2)12-18(15)26-3/h4-12H,13H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4908 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -5.00016	SlogP: 4.0479	Reactive groups: 0

Topological Properties
Globularity: 0.0763807	Sterimol/B1: 3.80429	Sterimol/B2: 3.9815	Sterimol/B3: 5.69471
Sterimol/B4: 6.41128	Sterimol/L: 20.7899

Surface and Volume Properties
Accessible surface: 650.047	Positive charged surface: 489.302	Negative charged surface: 155.209	Volume: 342
Hydrophobic surface: 577.741	Hydrophilic surface: 72.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.