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MMsINC code: MMs01965010

Type: Ionized
Formula: C₂₀H₂₇N₆O+

SMILES:

O1CC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9798 kcal/mol

Physical Properties
Molecular Weight: 367.477 g/mol	logS: -2.96503	SlogP: 1.50314	Reactive groups: 0

Topological Properties
Globularity: 0.0371287	Sterimol/B1: 2.96822	Sterimol/B2: 3.077	Sterimol/B3: 3.63945
Sterimol/B4: 7.24557	Sterimol/L: 19.9681

Surface and Volume Properties
Accessible surface: 661.029	Positive charged surface: 528.286	Negative charged surface: 127.111	Volume: 371.875
Hydrophobic surface: 542.013	Hydrophilic surface: 119.016

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

search links for this molecule:

Parent related molecule:

MMs01965009
IBS-ZINC06669653