MMsINC Database Search


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MMsINC code: MMs02841647

Type: Ionized
Formula: C₁₃H₁₇N₂+

SMILES:

[NH2+]1CCCC1c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C13H16N2/c1-15-9-11(12-6-4-8-14-12)10-5-2-3-7-13(10)15/h2-3,5,7,9,12,14H,4,6,8H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.965 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -1.83728	SlogP: 2.0313	Reactive groups: 0

Topological Properties
Globularity: 0.0949479	Sterimol/B1: 2.24391	Sterimol/B2: 3.11834	Sterimol/B3: 3.60171
Sterimol/B4: 7.63834	Sterimol/L: 12.2546

Surface and Volume Properties
Accessible surface: 426.376	Positive charged surface: 317.667	Negative charged surface: 103.535	Volume: 217.375
Hydrophobic surface: 372.105	Hydrophilic surface: 54.271

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs02841646
PUBCHEM-ZINC01999165