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MMsINC code: MMs00415522

Type: Neutral
Formula: C₂₀H₂₇N₇O

SMILES:

O1CCN(CC1)CCNc1nc(nc2n(nnc12)Cc1ccccc1)CCC

InChI:

InChI=1/C20H27N7O/c1-2-6-17-22-19(21-9-10-26-11-13-28-14-12-26)18-20(23-17)27(25-24-18)15-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0046 kcal/mol

Physical Properties
Molecular Weight: 381.484 g/mol	logS: -3.4923	SlogP: 2.23257	Reactive groups: 0

Topological Properties
Globularity: 0.0649318	Sterimol/B1: 1.969	Sterimol/B2: 3.9071	Sterimol/B3: 4.19713
Sterimol/B4: 9.66094	Sterimol/L: 18.4797

Surface and Volume Properties
Accessible surface: 692.581	Positive charged surface: 517.152	Negative charged surface: 175.43	Volume: 378.875
Hydrophobic surface: 553.396	Hydrophilic surface: 139.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00415523
ASINEX-ZINC04966718