MMsINC Database Search


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MMsINC code: MMs02366015

Type: Ionized
Formula: C₂₀H₂₁Cl₃N₃O+

SMILES:

Clc1cc2nccc(Nc3cc(C[NH+](CCCl)CCCl)c(O)cc3)c2cc1

InChI:

InChI=1/C20H20Cl3N3O/c21-6-9-26(10-7-22)13-14-11-16(2-4-20(14)27)25-18-5-8-24-19-12-15(23)1-3-17(18)19/h1-5,8,11-12,27H,6-7,9-10,13H2,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4617 kcal/mol

Physical Properties
Molecular Weight: 425.767 g/mol	logS: -5.3437	SlogP: 4.4663	Reactive groups: 1

Topological Properties
Globularity: 0.0635036	Sterimol/B1: 2.92383	Sterimol/B2: 4.87187	Sterimol/B3: 5.28141
Sterimol/B4: 5.61588	Sterimol/L: 20.0798

Surface and Volume Properties
Accessible surface: 689.914	Positive charged surface: 352.219	Negative charged surface: 331.351	Volume: 383.5
Hydrophobic surface: 481.282	Hydrophilic surface: 208.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02366014
NCID-ZINC01758562