MMsINC Database Search


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MMsINC code: MMs03242584

Type: Neutral
Formula: C₁₉H₂₆ClN₂+

SMILES:

Clc1ccc(cc1)CN(CC[N+](CC)(C)C)c1ccccc1

InChI:

InChI=1/C19H26ClN2/c1-4-22(2,3)15-14-21(19-8-6-5-7-9-19)16-17-10-12-18(20)13-11-17/h5-13H,4,14-16H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.189 kcal/mol

Physical Properties
Molecular Weight: 317.884 g/mol	logS: -3.9092	SlogP: 4.7093	Reactive groups: 0

Topological Properties
Globularity: 0.102167	Sterimol/B1: 3.39393	Sterimol/B2: 3.91769	Sterimol/B3: 5.39908
Sterimol/B4: 7.06044	Sterimol/L: 15.2561

Surface and Volume Properties
Accessible surface: 572.637	Positive charged surface: 349.444	Negative charged surface: 223.193	Volume: 332.5
Hydrophobic surface: 502.806	Hydrophilic surface: 69.831

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.