MMsINC Database Search


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

MMsINC code: MMs02465829

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(C)C1Nc2c(cccc2OC)C(=O)N2C1CC(=C2)\C=C/C(=O)N(C)C

InChI:

InChI=1/C19H23N3O4/c1-21(2)16(23)9-8-12-10-14-18(26-4)20-17-13(19(24)22(14)11-12)6-5-7-15(17)25-3/h5-9,11,14,18,20H,10H2,1-4H3/b9-8-/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.531 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -2.32939	SlogP: 1.836	Reactive groups: 0

Topological Properties
Globularity: 0.045993	Sterimol/B1: 3.24184	Sterimol/B2: 3.65019	Sterimol/B3: 3.70258
Sterimol/B4: 8.28865	Sterimol/L: 17.1722

Surface and Volume Properties
Accessible surface: 609.067	Positive charged surface: 484.971	Negative charged surface: 124.096	Volume: 339.5
Hydrophobic surface: 544.977	Hydrophilic surface: 64.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.