MMsINC Database Search


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MMsINC code: MMs00916982

Type: Neutral
Formula: C₁₂H₂₃N₂+

SMILES:

[NH+]=1CCCCCC=1NC1CCCCC1

InChI:

InChI=1/C12H22N2/c1-3-7-11(8-4-1)14-12-9-5-2-6-10-13-12/h11H,1-10H2,(H,13,14)/p+1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.25771 kcal/mol

Physical Properties
Molecular Weight: 195.33 g/mol	logS: -1.9407	SlogP: 0.9618	Reactive groups: 0

Topological Properties
Globularity: 0.101301	Sterimol/B1: 3.38249	Sterimol/B2: 3.455	Sterimol/B3: 3.90437
Sterimol/B4: 4.01834	Sterimol/L: 13.1338

Surface and Volume Properties
Accessible surface: 438.197	Positive charged surface: 377.986	Negative charged surface: 60.2108	Volume: 222.5
Hydrophobic surface: 405.957	Hydrophilic surface: 32.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00916983
CHEMDIV-ZINC03866653