MMsINC Database Search


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MMsINC code: MMs01580455

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccccc1)C(C(=O)NC(=O)NC)C

InChI:

InChI=1/C21H19N3O4/c1-13(19(25)24-21(27)22-2)28-20(26)16-12-18(14-8-4-3-5-9-14)23-17-11-7-6-10-15(16)17/h3-13H,1-2H3,(H2,22,24,25,27)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7998 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -5.47864	SlogP: 2.9027	Reactive groups: 0

Topological Properties
Globularity: 0.0317873	Sterimol/B1: 2.1498	Sterimol/B2: 5.25566	Sterimol/B3: 5.27146
Sterimol/B4: 8.84016	Sterimol/L: 17.8513

Surface and Volume Properties
Accessible surface: 670.323	Positive charged surface: 401.985	Negative charged surface: 256.414	Volume: 353.75
Hydrophobic surface: 502.15	Hydrophilic surface: 168.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.