MMsINC Database Search


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MMsINC code: MMs02326148

Type: Ionized
Formula: C₁₅H₂₂N₅O+

SMILES:

Oc1ccc(Nc2nc(ncc2)N)cc1C[NH+](CC)CC

InChI:

InChI=1/C15H21N5O/c1-3-20(4-2)10-11-9-12(5-6-13(11)21)18-14-7-8-17-15(16)19-14/h5-9,21H,3-4,10H2,1-2H3,(H3,16,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.57168 kcal/mol

Physical Properties
Molecular Weight: 288.375 g/mol	logS: -2.68147	SlogP: 1.1991	Reactive groups: 0

Topological Properties
Globularity: 0.0488327	Sterimol/B1: 2.97687	Sterimol/B2: 3.07524	Sterimol/B3: 3.65314
Sterimol/B4: 5.43183	Sterimol/L: 16.4998

Surface and Volume Properties
Accessible surface: 556.332	Positive charged surface: 418.636	Negative charged surface: 137.696	Volume: 292
Hydrophobic surface: 347.261	Hydrophilic surface: 209.071

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs02326147
NCID-ZINC01695099