MMsINC Database Search


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MMsINC code: MMs02199920

Type: Neutral
Formula: C₁₃H₁₈N₃O₂+

SMILES:

O=C(N)c1ccc[n+](c1)CC(=O)N1CCCCC1

InChI:

InChI=1/C13H17N3O2/c14-13(18)11-5-4-6-15(9-11)10-12(17)16-7-2-1-3-8-16/h4-6,9H,1-3,7-8,10H2,(H-,14,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7652 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -1.06921	SlogP: 0.3519	Reactive groups: 0

Topological Properties
Globularity: 0.084166	Sterimol/B1: 2.47016	Sterimol/B2: 3.24279	Sterimol/B3: 3.88779
Sterimol/B4: 6.1898	Sterimol/L: 15.0921

Surface and Volume Properties
Accessible surface: 473.786	Positive charged surface: 354.162	Negative charged surface: 119.625	Volume: 242.375
Hydrophobic surface: 320.62	Hydrophilic surface: 153.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.