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MMsINC code: MMs03116905

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O=C(N(CC(C)C)CCC(=O)NCCc1ncccc1)c1nccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0852 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -0.57105	SlogP: 1.71877	Reactive groups: 0

Topological Properties
Globularity: 0.0538945	Sterimol/B1: 2.34933	Sterimol/B2: 3.13611	Sterimol/B3: 4.02589
Sterimol/B4: 9.73205	Sterimol/L: 18.3184

Surface and Volume Properties
Accessible surface: 650.696	Positive charged surface: 482.491	Negative charged surface: 168.205	Volume: 354
Hydrophobic surface: 513.68	Hydrophilic surface: 137.016

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.