MMsINC Database Search


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MMsINC code: MMs01249370

Type: Neutral
Formula: C₂₄H₂₄N₆O

SMILES:

O=C(NCCn1c2nc3c(nc2c(C#N)c1N)cccc3)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H24N6O/c1-24(2,3)16-10-8-15(9-11-16)23(31)27-12-13-30-21(26)17(14-25)20-22(30)29-19-7-5-4-6-18(19)28-20/h4-11H,12-13,26H2,1-3H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.186 kcal/mol

Physical Properties
Molecular Weight: 412.497 g/mol	logS: -6.88953	SlogP: 4.03228	Reactive groups: 0

Topological Properties
Globularity: 0.0387891	Sterimol/B1: 3.9455	Sterimol/B2: 4.04874	Sterimol/B3: 4.47093
Sterimol/B4: 8.20603	Sterimol/L: 20.2882

Surface and Volume Properties
Accessible surface: 723.871	Positive charged surface: 436.465	Negative charged surface: 287.406	Volume: 404.5
Hydrophobic surface: 467.957	Hydrophilic surface: 255.914

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.