MMsINC Database Search


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MMsINC code: MMs01764324

Type: Neutral
Formula: C₁₁H₁₄N+

SMILES:

[NH+](CC#Cc1ccccc1)(C)C

InChI:

InChI=1/C11H13N/c1-12(2)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6347 kcal/mol

Physical Properties
Molecular Weight: 160.24 g/mol	logS: -2.16018	SlogP: 0.182608	Reactive groups: 0

Topological Properties
Globularity: 0.0422917	Sterimol/B1: 2.45321	Sterimol/B2: 3.15264	Sterimol/B3: 3.58526
Sterimol/B4: 4.30436	Sterimol/L: 13.4824

Surface and Volume Properties
Accessible surface: 413.114	Positive charged surface: 295.38	Negative charged surface: 117.735	Volume: 189.5
Hydrophobic surface: 334.516	Hydrophilic surface: 78.598

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

MMs01764325
IBS-ZINC01252167