MMsINC Database Search


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MMsINC code: MMs01474174

Type: Neutral
Formula: C₂₁H₁₉N₃O₅

SMILES:

o1cccc1CNc1ccccc1C(OCC(=O)Nc1ccc(cc1)C(=O)N)=O

InChI:

InChI=1/C21H19N3O5/c22-20(26)14-7-9-15(10-8-14)24-19(25)13-29-21(27)17-5-1-2-6-18(17)23-12-16-4-3-11-28-16/h1-11,23H,12-13H2,(H2,22,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.456 kcal/mol

Physical Properties
Molecular Weight: 393.399 g/mol	logS: -5.33109	SlogP: 3.0525	Reactive groups: 0

Topological Properties
Globularity: 0.0153277	Sterimol/B1: 2.45926	Sterimol/B2: 3.25726	Sterimol/B3: 3.39222
Sterimol/B4: 9.86406	Sterimol/L: 20.1607

Surface and Volume Properties
Accessible surface: 685.978	Positive charged surface: 390.181	Negative charged surface: 295.797	Volume: 359.75
Hydrophobic surface: 484.954	Hydrophilic surface: 201.024

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.