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MMsINC code: MMs00848934

Type: Ionized
Formula: C₁₅H₂₂ClN₂O+

SMILES:

Clc1ccc(cc1)C([NH+](C)C)C(=O)NC1CCCC1

InChI:

InChI=1/C15H21ClN2O/c1-18(2)14(11-7-9-12(16)10-8-11)15(19)17-13-5-3-4-6-13/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1706 kcal/mol

Physical Properties
Molecular Weight: 281.807 g/mol	logS: -3.09472	SlogP: 1.6799	Reactive groups: 0

Topological Properties
Globularity: 0.172092	Sterimol/B1: 2.06161	Sterimol/B2: 3.66203	Sterimol/B3: 3.76841
Sterimol/B4: 10.3134	Sterimol/L: 12.5428

Surface and Volume Properties
Accessible surface: 518.273	Positive charged surface: 357.539	Negative charged surface: 160.734	Volume: 286.75
Hydrophobic surface: 447.786	Hydrophilic surface: 70.487

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

search links for this molecule:

Parent related molecule:

MMs00848933
CHEMDIV-ZINC00270267