MMsINC Database Search


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MMsINC code: MMs02263621

Type: Ionized
Formula: C₁₅H₁₉N₄O+

SMILES:

Oc1ccccc1-c1nc(ncc1C[NH+]1CCCC1)N

InChI:

InChI=1/C15H18N4O/c16-15-17-9-11(10-19-7-3-4-8-19)14(18-15)12-5-1-2-6-13(12)20/h1-2,5-6,9,20H,3-4,7-8,10H2,(H2,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.94327 kcal/mol

Physical Properties
Molecular Weight: 271.344 g/mol	logS: -3.04303	SlogP: 0.8765	Reactive groups: 0

Topological Properties
Globularity: 0.144106	Sterimol/B1: 2.80879	Sterimol/B2: 3.35648	Sterimol/B3: 4.23805
Sterimol/B4: 8.47981	Sterimol/L: 12.0093

Surface and Volume Properties
Accessible surface: 494.832	Positive charged surface: 374.684	Negative charged surface: 119.12	Volume: 269.375
Hydrophobic surface: 344.65	Hydrophilic surface: 150.182

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02263620
NCID-ZINC01613488