MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02395589

Type: Neutral
Formula: C₁₀H₁₅N₂+

SMILES:

[NH2+](CC\C=C/c1cccnc1)C

InChI:

InChI=1/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/p+1/b5-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6764 kcal/mol

Physical Properties
Molecular Weight: 163.244 g/mol	logS: -0.23059	SlogP: 0.6781	Reactive groups: 0

Topological Properties
Globularity: 0.111006	Sterimol/B1: 3.09459	Sterimol/B2: 3.13333	Sterimol/B3: 3.37472
Sterimol/B4: 5.52393	Sterimol/L: 12.0873

Surface and Volume Properties
Accessible surface: 400.218	Positive charged surface: 324.595	Negative charged surface: 75.6228	Volume: 187.25
Hydrophobic surface: 308.229	Hydrophilic surface: 91.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules

MMs02395590
NCID-ZINC04707627