MMsINC Database Search


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MMsINC code: MMs00319130

Type: Ionized
Formula: C₁₃H₂₁N₂+

SMILES:

[NH3+]Cc1ccccc1CN1CCCCC1

InChI:

InChI=1/C13H20N2/c14-10-12-6-2-3-7-13(12)11-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.07161 kcal/mol

Physical Properties
Molecular Weight: 205.325 g/mol	logS: -1.65101	SlogP: 1.9472	Reactive groups: 0

Topological Properties
Globularity: 0.183059	Sterimol/B1: 3.16999	Sterimol/B2: 3.66895	Sterimol/B3: 4.27028
Sterimol/B4: 4.80945	Sterimol/L: 12.4338

Surface and Volume Properties
Accessible surface: 427.319	Positive charged surface: 335.562	Negative charged surface: 91.7568	Volume: 228.625
Hydrophobic surface: 378.153	Hydrophilic surface: 49.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00319128
ASINEX-ZINC04218633