MMsINC Database Search


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

MMsINC code: MMs00143005

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1cc(cc(OC)c1O)C1n2nc(cc2-c2c(N1)c(ccc2)C)C

InChI:

InChI=1/C20H21N3O3/c1-11-6-5-7-14-15-8-12(2)22-23(15)20(21-18(11)14)13-9-16(25-3)19(24)17(10-13)26-4/h5-10,20-21,24H,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.577 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.91671	SlogP: 3.95764	Reactive groups: 0

Topological Properties
Globularity: 0.286183	Sterimol/B1: 2.39609	Sterimol/B2: 3.12302	Sterimol/B3: 6.33773
Sterimol/B4: 9.31504	Sterimol/L: 13.9344

Surface and Volume Properties
Accessible surface: 578.804	Positive charged surface: 420.245	Negative charged surface: 158.559	Volume: 336.125
Hydrophobic surface: 473.352	Hydrophilic surface: 105.452

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.