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MMsINC code: MMs02852738

Type: Ionized
Formula: C₁₃H₁₇N₂+

SMILES:

[NH2+]1C(CCC1C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H16N2/c1-9-6-7-13(15-9)11-8-14-12-5-3-2-4-10(11)12/h2-5,8-9,13-15H,6-7H2,1H3/p+1/t9-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1032 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -2.27048	SlogP: 2.0502	Reactive groups: 0

Topological Properties
Globularity: 0.104397	Sterimol/B1: 2.53547	Sterimol/B2: 3.71264	Sterimol/B3: 4.42104
Sterimol/B4: 4.79213	Sterimol/L: 13.6176

Surface and Volume Properties
Accessible surface: 428.633	Positive charged surface: 291.478	Negative charged surface: 132.267	Volume: 215.875
Hydrophobic surface: 339.959	Hydrophilic surface: 88.674

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

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:

MMs02852737
PUBCHEM-ZINC02016845