MMsINC Database Search


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MMsINC code: MMs02843305

Type: Neutral
Formula: C₁₃H₂₂N+

SMILES:

[N+](CCCCc1ccccc1)(C)(C)C

InChI:

InChI=1/C13H22N/c1-14(2,3)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2104 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -1.90441	SlogP: 2.71547	Reactive groups: 0

Topological Properties
Globularity: 0.0758277	Sterimol/B1: 2.42049	Sterimol/B2: 2.46607	Sterimol/B3: 4.03092
Sterimol/B4: 4.81588	Sterimol/L: 14.7223

Surface and Volume Properties
Accessible surface: 454.563	Positive charged surface: 357.882	Negative charged surface: 96.6812	Volume: 227
Hydrophobic surface: 397.705	Hydrophilic surface: 56.858

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.