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MMsINC code: MMs01965009

Type: Neutral
Formula: C₂₀H₂₆N₆O

SMILES:

O1CCN(CC1)CCn1c2ncnc(NCc3cccnc3)c2c(C)c1C

InChI:

InChI=1/C20H26N6O/c1-15-16(2)26(7-6-25-8-10-27-11-9-25)20-18(15)19(23-14-24-20)22-13-17-4-3-5-21-12-17/h3-5,12,14H,6-11,13H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7968 kcal/mol

Physical Properties
Molecular Weight: 366.469 g/mol	logS: -2.98942	SlogP: 2.92024	Reactive groups: 0

Topological Properties
Globularity: 0.0450735	Sterimol/B1: 2.809	Sterimol/B2: 3.50776	Sterimol/B3: 3.57721
Sterimol/B4: 7.57082	Sterimol/L: 19.6281

Surface and Volume Properties
Accessible surface: 656.447	Positive charged surface: 522.961	Negative charged surface: 127.681	Volume: 364.625
Hydrophobic surface: 555.171	Hydrophilic surface: 101.276

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

MMs01965010
IBS-ZINC06669653