MMsINC Database Search


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MMsINC code: MMs02931133

Type: Neutral
Formula: C₂₂H₂₄N₆O

SMILES:

O=C(NCc1cn(nc1C)C)c1cc(nc2c1cccc2)-c1cn(nc1C)CC

InChI:

InChI=1/C22H24N6O/c1-5-28-13-19(15(3)26-28)21-10-18(17-8-6-7-9-20(17)24-21)22(29)23-11-16-12-27(4)25-14(16)2/h6-10,12-13H,5,11H2,1-4H3,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3934 kcal/mol

Physical Properties
Molecular Weight: 388.475 g/mol	logS: -3.89672	SlogP: 4.29054	Reactive groups: 0

Topological Properties
Globularity: 0.0843289	Sterimol/B1: 2.4815	Sterimol/B2: 3.17912	Sterimol/B3: 5.16642
Sterimol/B4: 13.3026	Sterimol/L: 16.0609

Surface and Volume Properties
Accessible surface: 702.409	Positive charged surface: 465.342	Negative charged surface: 231.897	Volume: 385.375
Hydrophobic surface: 564.023	Hydrophilic surface: 138.386

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.