MMsINC Database Search


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MMsINC code: MMs00157232

Type: Neutral
Formula: C₂₄H₁₈N₄O₃

SMILES:

O=C1N(C(=Nc2c1cccc2)CCN1C(=O)c2c(cccc2)C1=O)c1nccc(c1)C

InChI:

InChI=1/C24H18N4O3/c1-15-10-12-25-21(14-15)28-20(26-19-9-5-4-8-18(19)24(28)31)11-13-27-22(29)16-6-2-3-7-17(16)23(27)30/h2-10,12,14H,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4414 kcal/mol

Physical Properties
Molecular Weight: 410.433 g/mol	logS: -5.66247	SlogP: 3.76672	Reactive groups: 0

Topological Properties
Globularity: 0.0970297	Sterimol/B1: 2.51129	Sterimol/B2: 2.65928	Sterimol/B3: 5.96513
Sterimol/B4: 10.7962	Sterimol/L: 17.6945

Surface and Volume Properties
Accessible surface: 677.319	Positive charged surface: 395.413	Negative charged surface: 281.906	Volume: 380.25
Hydrophobic surface: 551.644	Hydrophilic surface: 125.675

Pharmacophoric Properties
Hydrogen bond donors: 0	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.