MMsINC Database Search


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MMsINC code: MMs02743490

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O(C)c1cc(N)c(NC(=O)c2cn(nc2-c2ccc(OC)cc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H22N4O3/c1-30-18-10-8-16(9-11-18)23-20(15-28(27-23)17-6-4-3-5-7-17)24(29)26-22-13-12-19(31-2)14-21(22)25/h3-15H,25H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.369 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -5.7256	SlogP: 4.391	Reactive groups: 0

Topological Properties
Globularity: 0.0316911	Sterimol/B1: 2.49398	Sterimol/B2: 2.53187	Sterimol/B3: 4.0514
Sterimol/B4: 12.4418	Sterimol/L: 19.0827

Surface and Volume Properties
Accessible surface: 715.274	Positive charged surface: 456.167	Negative charged surface: 259.106	Volume: 395.5
Hydrophobic surface: 594.51	Hydrophilic surface: 120.764

Pharmacophoric Properties
Hydrogen bond donors: 2	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.