MMsINC Database Search


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MMsINC code: MMs01005452

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(CC)c1ccccc1NC(=O)c1nccnc1COC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.447 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -3.67165	SlogP: 3.751	Reactive groups: 0

Topological Properties
Globularity: 0.21684	Sterimol/B1: 2.40277	Sterimol/B2: 4.64679	Sterimol/B3: 7.65145
Sterimol/B4: 7.88091	Sterimol/L: 15.4719

Surface and Volume Properties
Accessible surface: 674.245	Positive charged surface: 447.754	Negative charged surface: 226.491	Volume: 355.75
Hydrophobic surface: 557.224	Hydrophilic surface: 117.021

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

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Ions/Tautomers related molecules: no related molecules available.