MMsINC Database Search


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

MMsINC code: MMs01793647

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C(=O)Nc1ccccc1C(OC)=O)C1CCN2C1=Nc1c(C2)cccc1

InChI:

InChI=1/C20H19N3O4/c1-26-19(24)14-7-3-5-9-16(14)22-20(25)27-17-10-11-23-12-13-6-2-4-8-15(13)21-18(17)23/h2-9,17H,10-12H2,1H3,(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5882 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.50374	SlogP: 3.6062	Reactive groups: 0

Topological Properties
Globularity: 0.0703522	Sterimol/B1: 2.48094	Sterimol/B2: 3.29124	Sterimol/B3: 5.13611
Sterimol/B4: 7.2113	Sterimol/L: 17.2983

Surface and Volume Properties
Accessible surface: 633.397	Positive charged surface: 439.871	Negative charged surface: 193.526	Volume: 336.75
Hydrophobic surface: 533.823	Hydrophilic surface: 99.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.