MMsINC Database Search


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MMsINC code: MMs02333721

Type: Neutral
Formula: C₁₃H₂₆N+

SMILES:

[NH+](CC1CCCC1)(C)C1CCCCC1

InChI:

InChI=1/C13H25N/c1-14(11-12-7-5-6-8-12)13-9-3-2-4-10-13/h12-13H,2-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0009 kcal/mol

Physical Properties
Molecular Weight: 196.358 g/mol	logS: -2.59433	SlogP: 2.024	Reactive groups: 0

Topological Properties
Globularity: 0.186195	Sterimol/B1: 2.05755	Sterimol/B2: 2.78812	Sterimol/B3: 4.50679
Sterimol/B4: 6.32587	Sterimol/L: 12.7933

Surface and Volume Properties
Accessible surface: 445.207	Positive charged surface: 385.491	Negative charged surface: 59.7159	Volume: 236.125
Hydrophobic surface: 421.001	Hydrophilic surface: 24.206

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

MMs02333722
NCID-ZINC01705099