MMsINC Database Search


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MMsINC code: MMs00697894

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)=27.5527 kcal/mol

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

Topological Properties
Globularity: 0.0450239	Sterimol/B1: 2.32771	Sterimol/B2: 3.16195	Sterimol/B3: 4.07352
Sterimol/B4: 7.00668	Sterimol/L: 18.2725

Surface and Volume Properties
Accessible surface: 604.565	Positive charged surface: 394.46	Negative charged surface: 210.105	Volume: 311.125
Hydrophobic surface: 494.538	Hydrophilic surface: 110.027

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:

MMs00697893
CHEMBRIDGE-ZINC01794324