MMsINC Database Search


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

MMsINC code: MMs01763943

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=N\NC(=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H21N3O4/c1-23-12-15(14-7-5-6-8-16(14)23)20(24)22-21-11-13-9-17(25-2)19(27-4)18(10-13)26-3/h5-12H,1-4H3,(H,22,24)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.038 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -3.8732	SlogP: 3.3272	Reactive groups: 0

Topological Properties
Globularity: 0.00959602	Sterimol/B1: 2.62418	Sterimol/B2: 2.77255	Sterimol/B3: 2.86171
Sterimol/B4: 8.76195	Sterimol/L: 19.477

Surface and Volume Properties
Accessible surface: 670.637	Positive charged surface: 494.391	Negative charged surface: 170.407	Volume: 352.375
Hydrophobic surface: 561.618	Hydrophilic surface: 109.019

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.