MMsINC Database Search


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MMsINC code: MMs00329014

Type: Neutral
Formula: C₁₃H₂₁N₂+

SMILES:

[NH+]1(CCCCCC1)Cc1cc(N)ccc1

InChI:

InChI=1/C13H20N2/c14-13-7-5-6-12(10-13)11-15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.441 kcal/mol

Physical Properties
Molecular Weight: 205.325 g/mol	logS: -1.90874	SlogP: 1.4941	Reactive groups: 0

Topological Properties
Globularity: 0.136005	Sterimol/B1: 2.47582	Sterimol/B2: 2.60952	Sterimol/B3: 4.46042
Sterimol/B4: 5.48393	Sterimol/L: 13.2315

Surface and Volume Properties
Accessible surface: 444.501	Positive charged surface: 348.688	Negative charged surface: 95.8134	Volume: 230.125
Hydrophobic surface: 358.964	Hydrophilic surface: 85.537

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00329015
ASINEX-ZINC04384346