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MMsINC code: MMs00325170

Type: Neutral
Formula: C₂₀H₂₆N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC)N1CCN(CC1)Cc1ccccc1C)C

InChI:

InChI=1/C20H26N6O2/c1-4-26-16-17(23(3)20(28)22-18(16)27)21-19(26)25-11-9-24(10-12-25)13-15-8-6-5-7-14(15)2/h5-8H,4,9-13H2,1-3H3,(H,22,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2308 kcal/mol

Physical Properties
Molecular Weight: 382.468 g/mol	logS: -3.93923	SlogP: 2.36602	Reactive groups: 0

Topological Properties
Globularity: 0.102984	Sterimol/B1: 2.56049	Sterimol/B2: 3.42358	Sterimol/B3: 5.27917
Sterimol/B4: 8.84059	Sterimol/L: 16.8136

Surface and Volume Properties
Accessible surface: 638.646	Positive charged surface: 471.489	Negative charged surface: 167.157	Volume: 370.75
Hydrophobic surface: 472.736	Hydrophilic surface: 165.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00325171
ASINEX-ZINC04316384