MMsINC Database Search


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

MMsINC code: MMs02967454

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C19H21N3O4/c1-12-5-6-22-11-14(21-17(22)7-12)10-20-19(23)13-8-15(24-2)18(26-4)16(9-13)25-3/h5-9,11H,10H2,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.511 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.16421	SlogP: 2.9929	Reactive groups: 0

Topological Properties
Globularity: 0.0453821	Sterimol/B1: 2.61163	Sterimol/B2: 4.58984	Sterimol/B3: 5.2695
Sterimol/B4: 5.89595	Sterimol/L: 18.4823

Surface and Volume Properties
Accessible surface: 647.877	Positive charged surface: 472.124	Negative charged surface: 175.752	Volume: 340.625
Hydrophobic surface: 547.211	Hydrophilic surface: 100.666

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.