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MMsINC code: MMs01315558

Type: Neutral
Formula: C₂₂H₂₅N₅O₂

SMILES:

O1CCN(CC1)CCCNC(=O)c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C22H25N5O2/c28-22(24-10-5-11-26-12-14-29-15-13-26)20-17-27(19-7-2-1-3-8-19)25-21(20)18-6-4-9-23-16-18/h1-4,6-9,16-17H,5,10-15H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.619 kcal/mol

Physical Properties
Molecular Weight: 391.475 g/mol	logS: -3.2131	SlogP: 2.3864	Reactive groups: 0

Topological Properties
Globularity: 0.0228052	Sterimol/B1: 2.45921	Sterimol/B2: 2.76874	Sterimol/B3: 3.47956
Sterimol/B4: 12.6391	Sterimol/L: 18.8077

Surface and Volume Properties
Accessible surface: 705.188	Positive charged surface: 495.913	Negative charged surface: 209.276	Volume: 382.875
Hydrophobic surface: 614.857	Hydrophilic surface: 90.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01315559
ENAMINE-ZINC03225027