MMsINC Database Search


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MMsINC code: MMs02314101

Type: Neutral
Formula: C₁₉H₂₅BrN+

SMILES:

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

InChI:

InChI=1/C19H25BrN/c1-21(2,16-14-20)15-13-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.096 kcal/mol

Physical Properties
Molecular Weight: 347.32 g/mol	logS: -4.12518	SlogP: 4.6799	Reactive groups: 1

Topological Properties
Globularity: 0.17976	Sterimol/B1: 2.50889	Sterimol/B2: 3.46241	Sterimol/B3: 4.29592
Sterimol/B4: 8.42578	Sterimol/L: 15.6535

Surface and Volume Properties
Accessible surface: 578.391	Positive charged surface: 336.168	Negative charged surface: 242.223	Volume: 332.25
Hydrophobic surface: 448.313	Hydrophilic surface: 130.078

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.