MMsINC Database Search


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MMsINC code: MMs01281222

Type: Neutral
Formula: C₁₄H₁₈N₃+

SMILES:

[NH+](/CCc1c2c([nH]c1)cccc2)=C\1/NCCC/1

InChI:

InChI=1/C14H17N3/c1-2-5-13-12(4-1)11(10-17-13)7-9-16-14-6-3-8-15-14/h1-2,4-5,10,17H,3,6-9H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5625 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -2.18529	SlogP: 0.57287	Reactive groups: 0

Topological Properties
Globularity: 0.0365543	Sterimol/B1: 2.54664	Sterimol/B2: 2.8938	Sterimol/B3: 2.96642
Sterimol/B4: 7.13002	Sterimol/L: 14.5758

Surface and Volume Properties
Accessible surface: 473.053	Positive charged surface: 350.101	Negative charged surface: 119.17	Volume: 241.75
Hydrophobic surface: 372.088	Hydrophilic surface: 100.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

Ions/Tautomers related molecules

MMs01281223
ENAMINE-ZINC02659497