MMsINC Database Search


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MMsINC code: MMs02332731

Type: Neutral
Formula: C₁₃H₁₇N₂+

SMILES:

[NH2+]1CCCCC1c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C13H16N2/c1-2-6-11-10(5-1)9-13(15-11)12-7-3-4-8-14-12/h1-2,5-6,9,12,14-15H,3-4,7-8H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3553 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -2.29796	SlogP: 2.0518	Reactive groups: 0

Topological Properties
Globularity: 0.0736202	Sterimol/B1: 3.27317	Sterimol/B2: 3.32748	Sterimol/B3: 3.33141
Sterimol/B4: 4.35849	Sterimol/L: 13.9125

Surface and Volume Properties
Accessible surface: 429.065	Positive charged surface: 307.32	Negative charged surface: 115.871	Volume: 215.25
Hydrophobic surface: 375.997	Hydrophilic surface: 53.068

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

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

MMs02332732
NCID-ZINC01703729