MMsINC Database Search


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

MMsINC code: MMs02621417

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O1CCCC1C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)C(C)C

InChI:

InChI=1/C19H24N2O4/c1-12(2)21(19(23)17-5-4-8-25-17)11-14-9-13-6-7-15(24-3)10-16(13)20-18(14)22/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8424 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.69118	SlogP: 2.4467	Reactive groups: 0

Topological Properties
Globularity: 0.0851258	Sterimol/B1: 2.67168	Sterimol/B2: 3.56673	Sterimol/B3: 3.85203
Sterimol/B4: 8.32572	Sterimol/L: 15.5303

Surface and Volume Properties
Accessible surface: 584.924	Positive charged surface: 413.334	Negative charged surface: 171.59	Volume: 332.125
Hydrophobic surface: 448.545	Hydrophilic surface: 136.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.