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MMsINC code: MMs00366901

Type: Neutral
Formula: C₁₈H₂₂N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1cc(ccc1)C)N1CCNCC1)C

InChI:

InChI=1/C18H22N6O2/c1-12-4-3-5-13(10-12)11-24-14-15(22(2)18(26)21-16(14)25)20-17(24)23-8-6-19-7-9-23/h3-5,10,19H,6-9,11H2,1-2H3,(H,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3343 kcal/mol

Physical Properties
Molecular Weight: 354.414 g/mol	logS: -3.48107	SlogP: 1.21542	Reactive groups: 0

Topological Properties
Globularity: 0.173093	Sterimol/B1: 3.20819	Sterimol/B2: 3.4096	Sterimol/B3: 4.51278
Sterimol/B4: 9.46965	Sterimol/L: 13.328

Surface and Volume Properties
Accessible surface: 579.234	Positive charged surface: 435.35	Negative charged surface: 143.883	Volume: 333.875
Hydrophobic surface: 406.06	Hydrophilic surface: 173.174

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00366902
ASINEX-ZINC04730519