MMsINC Database Search


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

MMsINC code: MMs01418162

Type: Neutral
Formula: C₂₁H₁₈N₄O₅

SMILES:

O(C)c1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2nccnc2)cc1

InChI:

InChI=1/C21H18N4O5/c1-29-18-5-3-2-4-16(18)25-20(27)14-6-8-15(9-7-14)24-19(26)13-30-21(28)17-12-22-10-11-23-17/h2-12H,13H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.162 kcal/mol

Physical Properties
Molecular Weight: 406.398 g/mol	logS: -3.42005	SlogP: 2.533	Reactive groups: 0

Topological Properties
Globularity: 0.00765557	Sterimol/B1: 2.39804	Sterimol/B2: 2.55728	Sterimol/B3: 3.35076
Sterimol/B4: 7.39615	Sterimol/L: 22.4426

Surface and Volume Properties
Accessible surface: 700.025	Positive charged surface: 478.697	Negative charged surface: 221.328	Volume: 367
Hydrophobic surface: 534.243	Hydrophilic surface: 165.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.