MMsINC Database Search


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MMsINC code: MMs00671066

Type: Neutral
Formula: C₂₄H₁₇N₃O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)CN3C(=O)c4c(cccc4)C3=O)c(cc1)C)cccc2

InChI:

InChI=1/C24H17N3O4/c1-14-10-11-15(22-26-18-8-4-5-9-20(18)31-22)12-19(14)25-21(28)13-27-23(29)16-6-2-3-7-17(16)24(27)30/h2-12H,13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8063 kcal/mol

Physical Properties
Molecular Weight: 411.417 g/mol	logS: -7.4073	SlogP: 4.03792	Reactive groups: 0

Topological Properties
Globularity: 0.0512424	Sterimol/B1: 2.08749	Sterimol/B2: 3.86064	Sterimol/B3: 4.27608
Sterimol/B4: 12.2472	Sterimol/L: 16.451

Surface and Volume Properties
Accessible surface: 696.172	Positive charged surface: 383.318	Negative charged surface: 312.854	Volume: 374.5
Hydrophobic surface: 545.256	Hydrophilic surface: 150.916

Pharmacophoric Properties
Hydrogen bond donors: 1	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.