MMsINC Database Search


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MMsINC code: MMs01036410

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O=C(C)c1cc(NC(=O)CC=2C(=Nc3n(nc(C)c3-c3ccccc3)C=2C)C)ccc1

InChI:

InChI=1/C25H24N4O2/c1-15-22(14-23(31)27-21-12-8-11-20(13-21)18(4)30)17(3)29-25(26-15)24(16(2)28-29)19-9-6-5-7-10-19/h5-13H,14H2,1-4H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.916 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -6.15674	SlogP: 5.42692	Reactive groups: 0

Topological Properties
Globularity: 0.131364	Sterimol/B1: 2.29755	Sterimol/B2: 3.06357	Sterimol/B3: 6.81237
Sterimol/B4: 8.28359	Sterimol/L: 18.064

Surface and Volume Properties
Accessible surface: 714.96	Positive charged surface: 415.084	Negative charged surface: 299.876	Volume: 406
Hydrophobic surface: 620.567	Hydrophilic surface: 94.393

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.