MMsINC Database Search


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MMsINC code: MMs02844915

Type: Neutral
Formula: C₁₁H₁₈N+

SMILES:

[N+](C(C)c1ccccc1)(C)(C)C

InChI:

InChI=1/C11H18N/c1-10(12(2,3)4)11-8-6-5-7-9-11/h5-10H,1-4H3/q+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9803 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -1.45316	SlogP: 2.5493	Reactive groups: 0

Topological Properties
Globularity: 0.274286	Sterimol/B1: 2.29721	Sterimol/B2: 2.3675	Sterimol/B3: 5.07314
Sterimol/B4: 5.12226	Sterimol/L: 10.9846

Surface and Volume Properties
Accessible surface: 368.461	Positive charged surface: 280.255	Negative charged surface: 88.2058	Volume: 191.625
Hydrophobic surface: 303.05	Hydrophilic surface: 65.411

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

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Ions/Tautomers related molecules: no related molecules available.