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MMsINC code: MMs02211577

Type: Ionized
Formula: C₁₈H₁₉Cl₃N₃O₂+

SMILES:

Clc1cc(Cl)cc(C(=O)Nc2cc(Cl)c(N3CC[NH+](CC3)C)cc2)c1O

InChI:

InChI=1/C18H18Cl3N3O2/c1-23-4-6-24(7-5-23)16-3-2-12(10-14(16)20)22-18(26)13-8-11(19)9-15(21)17(13)25/h2-3,8-10,25H,4-7H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.062 kcal/mol

Physical Properties
Molecular Weight: 415.728 g/mol	logS: -5.14554	SlogP: 2.9394	Reactive groups: 0

Topological Properties
Globularity: 0.0256558	Sterimol/B1: 2.59542	Sterimol/B2: 3.88587	Sterimol/B3: 4.35683
Sterimol/B4: 5.54478	Sterimol/L: 19.734

Surface and Volume Properties
Accessible surface: 644.014	Positive charged surface: 357.452	Negative charged surface: 286.562	Volume: 359
Hydrophobic surface: 525.024	Hydrophilic surface: 118.99

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:

MMs02211576
NANOSIN-ZINC04748795