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MMsINC code: MMs03419750

Type: Ionized
Formula: C₁₆H₂₄ClN₂O+

SMILES:

Clc1ccccc1\C=C/C(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C16H23ClN2O/c1-3-19(4-2)13-7-12-18-16(20)11-10-14-8-5-6-9-15(14)17/h5-6,8-11H,3-4,7,12-13H2,1-2H3,(H,18,20)/p+1/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6801 kcal/mol

Physical Properties
Molecular Weight: 295.834 g/mol	logS: -3.50081	SlogP: 1.7842	Reactive groups: 0

Topological Properties
Globularity: 0.118195	Sterimol/B1: 2.73253	Sterimol/B2: 4.57632	Sterimol/B3: 4.8683
Sterimol/B4: 6.37233	Sterimol/L: 14.8035

Surface and Volume Properties
Accessible surface: 586.134	Positive charged surface: 374.553	Negative charged surface: 211.581	Volume: 310.5
Hydrophobic surface: 491.821	Hydrophilic surface: 94.313

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

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:

MMs03419749
PUBCHEM-ZINC05856137