MMsINC Database Search


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MMsINC code: MMs02855620

Type: Ionized
Formula: C₁₁H₁₈N+

SMILES:

[NH+](CC(C)c1ccccc1)(C)C

InChI:

InChI=1/C11H17N/c1-10(9-12(2)3)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5497 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -1.49518	SlogP: 0.9346	Reactive groups: 0

Topological Properties
Globularity: 0.329928	Sterimol/B1: 2.09544	Sterimol/B2: 3.59295	Sterimol/B3: 3.93174
Sterimol/B4: 6.54442	Sterimol/L: 10.7147

Surface and Volume Properties
Accessible surface: 395.983	Positive charged surface: 306.698	Negative charged surface: 89.285	Volume: 196
Hydrophobic surface: 330.332	Hydrophilic surface: 65.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02855619
PUBCHEM-ZINC02020138