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MMsINC code: MMs01152344

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O=C(N(CCC(C)C)CCC(=O)NCc1cccnc1)c1nccnc1

InChI:

InChI=1/C19H25N5O2/c1-15(2)5-10-24(19(26)17-14-21-8-9-22-17)11-6-18(25)23-13-16-4-3-7-20-12-16/h3-4,7-9,12,14-15H,5-6,10-11,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0888 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -1.18533	SlogP: 2.3328	Reactive groups: 0

Topological Properties
Globularity: 0.0523704	Sterimol/B1: 2.22196	Sterimol/B2: 2.88046	Sterimol/B3: 4.04591
Sterimol/B4: 9.84973	Sterimol/L: 18.118

Surface and Volume Properties
Accessible surface: 648.671	Positive charged surface: 490.701	Negative charged surface: 157.971	Volume: 356.75
Hydrophobic surface: 495.753	Hydrophilic surface: 152.918

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: no related molecules available.