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MMsINC code: MMs02162646

Type: Neutral
Formula: C₁₃H₂₁N₂+

SMILES:

[NH2+](Cc1cc(N2CCCCC2)ccc1)C

InChI:

InChI=1/C13H20N2/c1-14-11-12-6-5-7-13(10-12)15-8-3-2-4-9-15/h5-7,10,14H,2-4,8-9,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0482 kcal/mol

Physical Properties
Molecular Weight: 205.325 g/mol	logS: -1.78255	SlogP: 1.6365	Reactive groups: 0

Topological Properties
Globularity: 0.0676277	Sterimol/B1: 2.84715	Sterimol/B2: 3.36123	Sterimol/B3: 3.38884
Sterimol/B4: 6.93644	Sterimol/L: 13.4265

Surface and Volume Properties
Accessible surface: 462.398	Positive charged surface: 383.112	Negative charged surface: 79.2858	Volume: 234
Hydrophobic surface: 389.382	Hydrophilic surface: 73.016

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

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Ions/Tautomers related molecules

MMs02162647
MAYBRIDGE-ZINC04271697