MMsINC Database Search


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MMsINC code: MMs00369243

Type: Neutral
Formula: C₁₈H₁₄Cl₃N

SMILES:

Clc1c(cccc1Cl)C1Nc2c(C3C1CC=C3)cccc2Cl

InChI:

InChI=1/C18H14Cl3N/c19-14-8-3-7-13(16(14)21)17-11-5-1-4-10(11)12-6-2-9-15(20)18(12)22-17/h1-4,6-11,17,22H,5H2/t10-,11-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.961 kcal/mol

Physical Properties
Molecular Weight: 350.676 g/mol	logS: -5.82345	SlogP: 6.5688	Reactive groups: 0

Topological Properties
Globularity: 0.276504	Sterimol/B1: 2.56075	Sterimol/B2: 4.29493	Sterimol/B3: 5.33858
Sterimol/B4: 5.76279	Sterimol/L: 13.6305

Surface and Volume Properties
Accessible surface: 505.936	Positive charged surface: 204.98	Negative charged surface: 300.957	Volume: 299.125
Hydrophobic surface: 454.825	Hydrophilic surface: 51.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.