MMsINC Database Search


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MMsINC code: MMs02324347

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

[NH+](C)(C)C1CC1c1ccccc1

InChI:

InChI=1/C11H15N/c1-12(2)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/p+1/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6425 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.51858	SlogP: 0.687	Reactive groups: 0

Topological Properties
Globularity: 0.0718988	Sterimol/B1: 2.44289	Sterimol/B2: 3.52879	Sterimol/B3: 3.89978
Sterimol/B4: 4.39645	Sterimol/L: 12.5855

Surface and Volume Properties
Accessible surface: 395.594	Positive charged surface: 295.792	Negative charged surface: 99.8016	Volume: 191.875
Hydrophobic surface: 332.605	Hydrophilic surface: 62.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02324348
NCID-ZINC01692745