MMsINC Database Search


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MMsINC code: MMs01902780

Type: Neutral
Formula: C₁₃H₂₂N+

SMILES:

[NH+](=C\CC)/C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C13H21N/c1-2-3-14-13-7-10-4-11(8-13)6-12(5-10)9-13/h3,10-12H,2,4-9H2,1H3/p+1/b14-3+/t10-,11+,12-,13-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6524 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -2.72908	SlogP: 1.5166	Reactive groups: 0

Topological Properties
Globularity: 0.201677	Sterimol/B1: 3.47417	Sterimol/B2: 3.5698	Sterimol/B3: 4.30945
Sterimol/B4: 4.31922	Sterimol/L: 12.4966

Surface and Volume Properties
Accessible surface: 419.297	Positive charged surface: 352.379	Negative charged surface: 66.9184	Volume: 216.875
Hydrophobic surface: 381.99	Hydrophilic surface: 37.307

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

MMs01902783
IBS-ZINC04863265