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MMsINC code: MMs02278420

Type: Ionized
Formula: C₁₀H₁₅N₂O+

SMILES:

O=C(CCCC[NH3+])c1cccnc1

InChI:

InChI=1/C10H14N2O/c11-6-2-1-5-10(13)9-4-3-7-12-8-9/h3-4,7-8H,1-2,5-6,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8377 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -0.38408	SlogP: 0.6765	Reactive groups: 0

Topological Properties
Globularity: 0.0212123	Sterimol/B1: 2.38306	Sterimol/B2: 2.38312	Sterimol/B3: 3.27343
Sterimol/B4: 4.09109	Sterimol/L: 14.7138

Surface and Volume Properties
Accessible surface: 412.829	Positive charged surface: 326.664	Negative charged surface: 86.1656	Volume: 190.625
Hydrophobic surface: 282.694	Hydrophilic surface: 130.135

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02278419
NCID-ZINC01634366