MMsINC Database Search


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MMsINC code: MMs02852798

Type: Ionized
Formula: C₁₄H₂₂ClN₂O₂+

SMILES:

Clc1ccccc1COC(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C14H21ClN2O2/c1-3-17(4-2)10-9-16-14(18)19-11-12-7-5-6-8-13(12)15/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9396 kcal/mol

Physical Properties
Molecular Weight: 285.795 g/mol	logS: -2.87004	SlogP: 1.7573	Reactive groups: 0

Topological Properties
Globularity: 0.0506493	Sterimol/B1: 2.08761	Sterimol/B2: 2.8676	Sterimol/B3: 4.13433
Sterimol/B4: 6.65322	Sterimol/L: 17.0414

Surface and Volume Properties
Accessible surface: 570.937	Positive charged surface: 368.212	Negative charged surface: 202.725	Volume: 288.125
Hydrophobic surface: 450.692	Hydrophilic surface: 120.245

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:

MMs02852797
PUBCHEM-ZINC02016929