MMsINC Database Search


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MMsINC code: MMs01438125

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)N(C)c1ccccc1)=O)CCC2

InChI:

InChI=1/C21H19N3O4/c1-23(15-6-3-2-4-7-15)19(25)13-28-21(27)14-9-10-16-17(12-14)22-18-8-5-11-24(18)20(16)26/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6952 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -4.59016	SlogP: 2.786	Reactive groups: 0

Topological Properties
Globularity: 0.0186659	Sterimol/B1: 1.969	Sterimol/B2: 3.05316	Sterimol/B3: 3.93292
Sterimol/B4: 6.77371	Sterimol/L: 21.1846

Surface and Volume Properties
Accessible surface: 648.644	Positive charged surface: 417.77	Negative charged surface: 230.874	Volume: 351.25
Hydrophobic surface: 523.725	Hydrophilic surface: 124.919

Pharmacophoric Properties
Hydrogen bond donors: 0	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.