MMsINC Database Search


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

MMsINC code: MMs02825132

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C2=NC(=O)c3c(N2)cccc3)C1=O

InChI:

InChI=1/C21H19N3O3/c1-3-24(4-2)14-10-9-13-11-16(21(26)27-18(13)12-14)19-22-17-8-6-5-7-15(17)20(25)23-19/h5-12H,3-4H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.456 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.96333	SlogP: 3.4996	Reactive groups: 0

Topological Properties
Globularity: 0.0155676	Sterimol/B1: 2.19716	Sterimol/B2: 3.17051	Sterimol/B3: 3.98747
Sterimol/B4: 6.4803	Sterimol/L: 18.9394

Surface and Volume Properties
Accessible surface: 611.269	Positive charged surface: 365.879	Negative charged surface: 245.39	Volume: 342.25
Hydrophobic surface: 425.217	Hydrophilic surface: 186.052

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