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MMsINC code: MMs01930608

Type: Ionized
Formula: C₂₁H₂₇N₆O+

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CC[NH+]1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C21H26N6O/c1-16(28)23-17-6-7-19-18(15-17)24-21(25(19)2)8-10-26-11-13-27(14-12-26)20-5-3-4-9-22-20/h3-7,9,15H,8,10-14H2,1-2H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1755 kcal/mol

Physical Properties
Molecular Weight: 379.488 g/mol	logS: -2.5721	SlogP: 1.23347	Reactive groups: 0

Topological Properties
Globularity: 0.036703	Sterimol/B1: 2.57389	Sterimol/B2: 3.73285	Sterimol/B3: 3.80753
Sterimol/B4: 8.34375	Sterimol/L: 21.8792

Surface and Volume Properties
Accessible surface: 691.892	Positive charged surface: 515.345	Negative charged surface: 176.547	Volume: 384.25
Hydrophobic surface: 569.703	Hydrophilic surface: 122.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01930607
IBS-ZINC05207663