MMsINC Database Search


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MMsINC code: MMs00431861

Type: Neutral
Formula: C₁₉H₂₀ClN₂+

SMILES:

Clc1ccccc1N\C=C\C1=[N+](c2c(cccc2)C1(C)C)C

InChI:

InChI=1/C19H19ClN2/c1-19(2)14-8-4-7-11-17(14)22(3)18(19)12-13-21-16-10-6-5-9-15(16)20/h4-13H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.673 kcal/mol

Physical Properties
Molecular Weight: 311.836 g/mol	logS: -4.89521	SlogP: 4.9718	Reactive groups: 0

Topological Properties
Globularity: 0.0353046	Sterimol/B1: 2.37571	Sterimol/B2: 3.0027	Sterimol/B3: 4.87452
Sterimol/B4: 6.24965	Sterimol/L: 16.6507

Surface and Volume Properties
Accessible surface: 550.585	Positive charged surface: 304.214	Negative charged surface: 246.37	Volume: 313.625
Hydrophobic surface: 502.378	Hydrophilic surface: 48.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.