MMsINC Database Search


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MMsINC code: MMs02274838

Type: Ionized
Formula: C₂₂H₂₁ClNO+

SMILES:

Cl\C(=C(/c1ccc(OCC[NH3+])cc1)\c1ccccc1)\c1ccccc1

InChI:

InChI=1/C22H20ClNO/c23-22(19-9-5-2-6-10-19)21(17-7-3-1-4-8-17)18-11-13-20(14-12-18)25-16-15-24/h1-14H,15-16,24H2/p+1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6149 kcal/mol

Physical Properties
Molecular Weight: 350.869 g/mol	logS: -5.95783	SlogP: 4.27999	Reactive groups: 0

Topological Properties
Globularity: 0.141577	Sterimol/B1: 2.44664	Sterimol/B2: 3.58709	Sterimol/B3: 3.71313
Sterimol/B4: 11.3267	Sterimol/L: 14.839

Surface and Volume Properties
Accessible surface: 633.538	Positive charged surface: 403.101	Negative charged surface: 230.437	Volume: 357.5
Hydrophobic surface: 552.166	Hydrophilic surface: 81.372

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02274837
NCID-ZINC01629230