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MMsINC code: MMs01709188

Type: Ionized
Formula: C₁₈H₂₀Cl₃N₂O+

SMILES:

Clc1cc(ccc1Cl)C(NC(=O)C[NH+](Cc1ccc(Cl)cc1)C)C

InChI:

InChI=1/C18H19Cl3N2O/c1-12(14-5-8-16(20)17(21)9-14)22-18(24)11-23(2)10-13-3-6-15(19)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,22,24)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4342 kcal/mol

Physical Properties
Molecular Weight: 386.73 g/mol	logS: -5.70249	SlogP: 3.9008	Reactive groups: 0

Topological Properties
Globularity: 0.0558402	Sterimol/B1: 2.0054	Sterimol/B2: 3.14952	Sterimol/B3: 4.56368
Sterimol/B4: 6.79977	Sterimol/L: 20.3993

Surface and Volume Properties
Accessible surface: 658.277	Positive charged surface: 324.833	Negative charged surface: 333.444	Volume: 354
Hydrophobic surface: 575.127	Hydrophilic surface: 83.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs01709187
ENAMINE-ZINC06880995