MMsINC Database Search


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

MMsINC code: MMs00180328

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1c(cccc1OC)CNc1ncc(n1C)-c1ccc(OC)cc1

InChI:

InChI=1/C20H23N3O3/c1-23-17(14-8-10-16(24-2)11-9-14)13-22-20(23)21-12-15-6-5-7-18(25-3)19(15)26-4/h5-11,13H,12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.419 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.59553	SlogP: 4.3506	Reactive groups: 0

Topological Properties
Globularity: 0.0618574	Sterimol/B1: 3.08307	Sterimol/B2: 3.84806	Sterimol/B3: 5.7329
Sterimol/B4: 5.76928	Sterimol/L: 19.9932

Surface and Volume Properties
Accessible surface: 641.675	Positive charged surface: 497.409	Negative charged surface: 144.265	Volume: 351.25
Hydrophobic surface: 582.175	Hydrophilic surface: 59.5

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.