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MMsINC code: MMs01935990

Type: Neutral
Formula: C₂₀H₂₆N₆O

SMILES:

O1CCN(CC1)CCCNc1ncnc2n(c(C)c(c12)C)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4334 kcal/mol

Physical Properties
Molecular Weight: 366.469 g/mol	logS: -3.55841	SlogP: 2.56654	Reactive groups: 0

Topological Properties
Globularity: 0.0167266	Sterimol/B1: 2.56248	Sterimol/B2: 2.73278	Sterimol/B3: 3.56641
Sterimol/B4: 7.78443	Sterimol/L: 20.9471

Surface and Volume Properties
Accessible surface: 656.533	Positive charged surface: 521.757	Negative charged surface: 128.97	Volume: 364.25
Hydrophobic surface: 567.823	Hydrophilic surface: 88.71

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

MMs01935991
IBS-ZINC05268662