MMsINC Database Search


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MMsINC code: MMs01958702

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1n2c3c(nc(cc3c3c2cccc3)C(=O)NCC(C)C)-c2c1cccc2

InChI:

InChI=1/C23H19N3O2/c1-13(2)12-24-22(27)18-11-17-14-7-5-6-10-19(14)26-21(17)20(25-18)15-8-3-4-9-16(15)23(26)28/h3-11,13H,12H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6735 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -6.09202	SlogP: 4.2442	Reactive groups: 0

Topological Properties
Globularity: 0.01598	Sterimol/B1: 2.41162	Sterimol/B2: 3.79064	Sterimol/B3: 4.93562
Sterimol/B4: 8.32671	Sterimol/L: 17.5051

Surface and Volume Properties
Accessible surface: 620.677	Positive charged surface: 347.46	Negative charged surface: 257.445	Volume: 351.625
Hydrophobic surface: 484.333	Hydrophilic surface: 136.344

Pharmacophoric Properties
Hydrogen bond donors: 1	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.