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MMsINC code: MMs02423546

Type: Neutral
Formula: C₁₉H₁₃Cl₃N+

SMILES:

Clc1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2[NH+](CC#C)CC#C

InChI:

InChI=1/C19H12Cl3N/c1-3-7-23(8-4-2)19-15-9-12(20)5-6-14(15)18-16(19)10-13(21)11-17(18)22/h1-2,5-6,9-11,19H,7-8H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2373 kcal/mol

Physical Properties
Molecular Weight: 361.679 g/mol	logS: -7.82089	SlogP: 3.96342	Reactive groups: 0

Topological Properties
Globularity: 0.188876	Sterimol/B1: 2.37718	Sterimol/B2: 5.72332	Sterimol/B3: 6.97037
Sterimol/B4: 7.30657	Sterimol/L: 13.6491

Surface and Volume Properties
Accessible surface: 568.352	Positive charged surface: 183.027	Negative charged surface: 379.791	Volume: 328.25
Hydrophobic surface: 533.791	Hydrophilic surface: 34.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02423547
NCID-ZINC04983067