MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00334297

Type: Ionized
Formula: C₂₂H₂₃ClFN₂O₂+

SMILES:

Clc1cc(cc(OCC)c1OCc1ccc(F)cc1)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C22H22ClFN2O2/c1-2-27-21-11-18(14-26-13-17-4-3-9-25-12-17)10-20(23)22(21)28-15-16-5-7-19(24)8-6-16/h3-12,26H,2,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2893 kcal/mol

Physical Properties
Molecular Weight: 401.889 g/mol	logS: -4.83589	SlogP: 4.9146	Reactive groups: 0

Topological Properties
Globularity: 0.0657898	Sterimol/B1: 2.51888	Sterimol/B2: 3.68795	Sterimol/B3: 4.83374
Sterimol/B4: 9.34981	Sterimol/L: 19.728

Surface and Volume Properties
Accessible surface: 699.33	Positive charged surface: 431.38	Negative charged surface: 267.95	Volume: 386.25
Hydrophobic surface: 619.168	Hydrophilic surface: 80.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00334296
ASINEX-ZINC04413531