MMsINC Database Search


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MMsINC code: MMs03400095

Type: Neutral
Formula: C₂₂H₃₉ClN+

SMILES:

Clc1ccc(cc1)C[N+](CCCCC)(CCCCC)CCCCC

InChI:

InChI=1/C22H39ClN/c1-4-7-10-17-24(18-11-8-5-2,19-12-9-6-3)20-21-13-15-22(23)16-14-21/h13-16H,4-12,17-20H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.615 kcal/mol

Physical Properties
Molecular Weight: 353.014 g/mol	logS: -6.5385	SlogP: 7.4938	Reactive groups: 0

Topological Properties
Globularity: 0.0839673	Sterimol/B1: 2.23944	Sterimol/B2: 3.11887	Sterimol/B3: 3.50437
Sterimol/B4: 14.7799	Sterimol/L: 17.1428

Surface and Volume Properties
Accessible surface: 683.673	Positive charged surface: 463.248	Negative charged surface: 220.425	Volume: 395
Hydrophobic surface: 598.565	Hydrophilic surface: 85.108

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.