MMsINC Database Search


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

MMsINC code: MMs02196165

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(C)c1c2[nH]cc(c2c(NC(=O)C)cc1)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H19N3O4/c1-12(25)23-16-7-8-17(28-2)19-18(16)13(11-22-19)9-10-24-20(26)14-5-3-4-6-15(14)21(24)27/h3-8,11,22H,9-10H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6954 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -4.31383	SlogP: 2.97357	Reactive groups: 0

Topological Properties
Globularity: 0.0194705	Sterimol/B1: 2.441	Sterimol/B2: 2.51269	Sterimol/B3: 3.22002
Sterimol/B4: 8.84899	Sterimol/L: 18.8084

Surface and Volume Properties
Accessible surface: 610.678	Positive charged surface: 389.428	Negative charged surface: 216.778	Volume: 348.125
Hydrophobic surface: 470.628	Hydrophilic surface: 140.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.