MMsINC Database Search


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MMsINC code: MMs00405005

Type: Ionized
Formula: C₁₇H₂₂N₅O+

SMILES:

O=C(Nc1ccc(N2CC[NH+](CC2)CC)cc1)c1nccnc1

InChI:

InChI=1/C17H21N5O/c1-2-21-9-11-22(12-10-21)15-5-3-14(4-6-15)20-17(23)16-13-18-7-8-19-16/h3-8,13H,2,9-12H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.599 kcal/mol

Physical Properties
Molecular Weight: 312.397 g/mol	logS: -1.26847	SlogP: 0.4537	Reactive groups: 0

Topological Properties
Globularity: 0.0244088	Sterimol/B1: 3.15381	Sterimol/B2: 3.31252	Sterimol/B3: 3.75811
Sterimol/B4: 4.79343	Sterimol/L: 20.2695

Surface and Volume Properties
Accessible surface: 585.175	Positive charged surface: 456.969	Negative charged surface: 128.206	Volume: 316
Hydrophobic surface: 451.76	Hydrophilic surface: 133.415

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:

MMs00405004
ASINEX-ZINC04930622