MMsINC Database Search


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MMsINC code: MMs00689179

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(C)c1cc(NC(=O)c2ccc(nc2)C(=O)Nc2cc(OC)ccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.686 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -4.3204	SlogP: 3.6034	Reactive groups: 0

Topological Properties
Globularity: 0.00887425	Sterimol/B1: 2.26076	Sterimol/B2: 2.46712	Sterimol/B3: 3.70298
Sterimol/B4: 5.87461	Sterimol/L: 22.1629

Surface and Volume Properties
Accessible surface: 665.298	Positive charged surface: 447.811	Negative charged surface: 217.486	Volume: 354.25
Hydrophobic surface: 547.026	Hydrophilic surface: 118.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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.