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MMsINC code: MMs00848982

Type: Ionized
Formula: C₁₈H₂₆ClN₂O+

SMILES:

Clc1ccc(cc1)C([NH+]1CCCC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C18H25ClN2O/c19-15-10-8-14(9-11-15)17(21-12-4-5-13-21)18(22)20-16-6-2-1-3-7-16/h8-11,16-17H,1-7,12-13H2,(H,20,22)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2553 kcal/mol

Physical Properties
Molecular Weight: 321.872 g/mol	logS: -4.16232	SlogP: 2.6042	Reactive groups: 0

Topological Properties
Globularity: 0.0960582	Sterimol/B1: 2.49202	Sterimol/B2: 5.03083	Sterimol/B3: 5.46952
Sterimol/B4: 7.9558	Sterimol/L: 14.5598

Surface and Volume Properties
Accessible surface: 591.661	Positive charged surface: 409.231	Negative charged surface: 182.43	Volume: 328.25
Hydrophobic surface: 549.539	Hydrophilic surface: 42.122

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:

MMs00848981
CHEMDIV-ZINC00270366