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MMsINC code: MMs02448534

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)=49.0655 kcal/mol

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

Topological Properties
Globularity: 0.107763	Sterimol/B1: 2.42489	Sterimol/B2: 3.15249	Sterimol/B3: 4.39291
Sterimol/B4: 7.66551	Sterimol/L: 14.9648

Surface and Volume Properties
Accessible surface: 569.359	Positive charged surface: 345.579	Negative charged surface: 223.78	Volume: 343.5
Hydrophobic surface: 490.103	Hydrophilic surface: 79.256

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:

MMs02448533
NCID-ZINC05202960