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MMsINC code: MMs01804593

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O=C(NCCCC)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3

InChI:

InChI=1/C19H25N5O/c1-4-5-10-21-19(25)15-16-18(24(17(15)20)11-12(2)3)23-14-9-7-6-8-13(14)22-16/h6-9,12H,4-5,10-11,20H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6874 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -4.49963	SlogP: 3.619	Reactive groups: 0

Topological Properties
Globularity: 0.0860387	Sterimol/B1: 2.64934	Sterimol/B2: 5.84154	Sterimol/B3: 6.16349
Sterimol/B4: 7.54123	Sterimol/L: 16.1801

Surface and Volume Properties
Accessible surface: 636.07	Positive charged surface: 434.466	Negative charged surface: 201.605	Volume: 342.5
Hydrophobic surface: 455.794	Hydrophilic surface: 180.276

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.