MMsINC Database Search


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MMsINC code: MMs01671492

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[NH2+](Cc1ccc(cc1)C)C1CCCC1

InChI:

InChI=1/C13H19N/c1-11-6-8-12(9-7-11)10-14-13-4-2-3-5-13/h6-9,13-14H,2-5,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9804 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.53083	SlogP: 2.26742	Reactive groups: 0

Topological Properties
Globularity: 0.099306	Sterimol/B1: 2.9263	Sterimol/B2: 3.27063	Sterimol/B3: 4.08169
Sterimol/B4: 4.36697	Sterimol/L: 13.4889

Surface and Volume Properties
Accessible surface: 441.394	Positive charged surface: 318.637	Negative charged surface: 122.756	Volume: 221.875
Hydrophobic surface: 422.911	Hydrophilic surface: 18.483

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

MMs01671493
ENAMINE-ZINC06551103