MMsINC Database Search


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MMsINC code: MMs00402179

Type: Ionized
Formula: C₁₇H₂₃N₄O₂+

SMILES:

Oc1c2c(ncc1NC(=O)NCC[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C17H22N4O2/c22-16-13-6-2-3-7-14(13)19-12-15(16)20-17(23)18-8-11-21-9-4-1-5-10-21/h2-3,6-7,12H,1,4-5,8-11H2,(H,19,22)(H2,18,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6072 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -2.28243	SlogP: 1.1307	Reactive groups: 0

Topological Properties
Globularity: 0.0264393	Sterimol/B1: 2.83201	Sterimol/B2: 3.76319	Sterimol/B3: 3.9945
Sterimol/B4: 4.3698	Sterimol/L: 19.112

Surface and Volume Properties
Accessible surface: 582.438	Positive charged surface: 434.647	Negative charged surface: 142.217	Volume: 312.25
Hydrophobic surface: 444.387	Hydrophilic surface: 138.051

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

search links for this molecule:

Parent related molecule:

MMs00402178
ASINEX-ZINC04907393