MMsINC Database Search


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

MMsINC code: MMs03206399

Type: Neutral
Formula: C₂₁H₁₅N₃O₄

SMILES:

O(C)c1ccccc1N1C(=O)c2c(ccc(c2)C(=O)Nc2ncccc2)C1=O

InChI:

InChI=1/C21H15N3O4/c1-28-17-7-3-2-6-16(17)24-20(26)14-10-9-13(12-15(14)21(24)27)19(25)23-18-8-4-5-11-22-18/h2-12H,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.977 kcal/mol

Physical Properties
Molecular Weight: 373.368 g/mol	logS: -4.83208	SlogP: 3.1431	Reactive groups: 0

Topological Properties
Globularity: 0.0591136	Sterimol/B1: 2.2082	Sterimol/B2: 2.64384	Sterimol/B3: 5.18193
Sterimol/B4: 6.40225	Sterimol/L: 19.9959

Surface and Volume Properties
Accessible surface: 628.402	Positive charged surface: 378.231	Negative charged surface: 250.171	Volume: 338.625
Hydrophobic surface: 498.262	Hydrophilic surface: 130.14

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.