MMsINC Database Search


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MMsINC code: MMs02235432

Type: Neutral
Formula: C₁₁H₁₈N+

SMILES:

[N+](CCc1ccccc1)(C)(C)C

InChI:

InChI=1/C11H18N/c1-12(2,3)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4012 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -1.18742	SlogP: 1.93527	Reactive groups: 0

Topological Properties
Globularity: 0.116277	Sterimol/B1: 2.38822	Sterimol/B2: 2.41976	Sterimol/B3: 4.08768
Sterimol/B4: 4.81628	Sterimol/L: 12.3051

Surface and Volume Properties
Accessible surface: 392.402	Positive charged surface: 302.494	Negative charged surface: 89.9077	Volume: 195.125
Hydrophobic surface: 335.823	Hydrophilic surface: 56.579

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: no related molecules available.