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MMsINC code: MMs02448538

Type: Ionized
Formula: C₁₈H₂₈Cl₂NO+

SMILES:

Clc1cc(Cl)cc(C[NH+](C)C2CC(CCC2C(C)C)C)c1O

InChI:

InChI=1/C18H27Cl2NO/c1-11(2)15-6-5-12(3)7-17(15)21(4)10-13-8-14(19)9-16(20)18(13)22/h8-9,11-12,15,17,22H,5-7,10H2,1-4H3/p+1/t12-,15+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4771 kcal/mol

Physical Properties
Molecular Weight: 345.334 g/mol	logS: -5.55714	SlogP: 4.4409	Reactive groups: 0

Topological Properties
Globularity: 0.145387	Sterimol/B1: 2.35532	Sterimol/B2: 2.75206	Sterimol/B3: 4.85855
Sterimol/B4: 8.66197	Sterimol/L: 14.6325

Surface and Volume Properties
Accessible surface: 578.927	Positive charged surface: 348.631	Negative charged surface: 230.296	Volume: 347.5
Hydrophobic surface: 477.666	Hydrophilic surface: 101.261

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

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:

MMs02448537
NCID-ZINC05202962