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MMsINC code: MMs03266206

Type: Ionized
Formula: C₁₈H₂₃N₆O₂+

SMILES:

O(CC[NH+]1CCN(CC1)c1ncnc2[nH]cnc12)c1ccccc1OC

InChI:

InChI=1/C18H22N6O2/c1-25-14-4-2-3-5-15(14)26-11-10-23-6-8-24(9-7-23)18-16-17(20-12-19-16)21-13-22-18/h2-5,12-13H,6-11H2,1H3,(H,19,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.037 kcal/mol

Physical Properties
Molecular Weight: 355.422 g/mol	logS: -3.62805	SlogP: 0.1454	Reactive groups: 0

Topological Properties
Globularity: 0.148618	Sterimol/B1: 2.24549	Sterimol/B2: 4.5793	Sterimol/B3: 5.90494
Sterimol/B4: 6.22171	Sterimol/L: 14.6079

Surface and Volume Properties
Accessible surface: 576.943	Positive charged surface: 476.821	Negative charged surface: 100.122	Volume: 342.625
Hydrophobic surface: 442.167	Hydrophilic surface: 134.776

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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:

MMs03266205
PUBCHEM-ZINC05424868