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MMsINC code: MMs01938293

Type: Ionized
Formula: C₂₀H₂₇N₆O+

SMILES:

O1CC[NH+](CC1)CCCNc1ncnc2n(c(C)c(c12)C)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0888 kcal/mol

Physical Properties
Molecular Weight: 367.477 g/mol	logS: -3.22276	SlogP: 1.14944	Reactive groups: 0

Topological Properties
Globularity: 0.0203899	Sterimol/B1: 2.45893	Sterimol/B2: 2.8627	Sterimol/B3: 3.6041
Sterimol/B4: 7.73276	Sterimol/L: 21.058

Surface and Volume Properties
Accessible surface: 662.183	Positive charged surface: 528.758	Negative charged surface: 128.338	Volume: 369.875
Hydrophobic surface: 542.895	Hydrophilic surface: 119.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01938292
IBS-ZINC05321579