MMsINC Database Search


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MMsINC code: MMs01943232

Type: Neutral
Formula: C₂₂H₂₄N₆O

SMILES:

O=C(Nc1ccc(NC=2n3nc4nc(cc(c4c3N=C(C=2)CCC)C)C)cc1)C

InChI:

InChI=1/C22H24N6O/c1-5-6-18-12-19(25-17-9-7-16(8-10-17)24-15(4)29)28-22(26-18)20-13(2)11-14(3)23-21(20)27-28/h7-12,25H,5-6H2,1-4H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.914 kcal/mol

Physical Properties
Molecular Weight: 388.475 g/mol	logS: -6.39551	SlogP: 4.80324	Reactive groups: 0

Topological Properties
Globularity: 0.0882426	Sterimol/B1: 2.20638	Sterimol/B2: 3.03436	Sterimol/B3: 5.31887
Sterimol/B4: 10.4786	Sterimol/L: 17.7184

Surface and Volume Properties
Accessible surface: 685.72	Positive charged surface: 443.999	Negative charged surface: 235.809	Volume: 379.875
Hydrophobic surface: 546.069	Hydrophilic surface: 139.651

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.