MMsINC Database Search


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MMsINC code: MMs01269236

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O=C1NC(=Nc2c1cccc2)CCC(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C21H21N3O4/c25-19(22-13-12-15-6-2-1-3-7-15)14-28-20(26)11-10-18-23-17-9-5-4-8-16(17)21(27)24-18/h1-9H,10-14H2,(H,22,25)(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8647 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.3654	SlogP: 2.14227	Reactive groups: 1

Topological Properties
Globularity: 0.0166012	Sterimol/B1: 3.61719	Sterimol/B2: 3.61804	Sterimol/B3: 3.87084
Sterimol/B4: 6.16336	Sterimol/L: 22.6918

Surface and Volume Properties
Accessible surface: 701.087	Positive charged surface: 437.88	Negative charged surface: 263.207	Volume: 358.375
Hydrophobic surface: 523.379	Hydrophilic surface: 177.708

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

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Ions/Tautomers related molecules: no related molecules available.