MMsINC Database Search


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

MMsINC code: MMs00960766

Type: Ionized
Formula: C₂₁H₂₁ClFN₂O+

SMILES:

Clc1cc(C([NH+]2CCCCC2)c2ccc(F)cc2)c(O)c2ncccc12

InChI:

InChI=1/C21H20ClFN2O/c22-18-13-17(21(26)19-16(18)5-4-10-24-19)20(25-11-2-1-3-12-25)14-6-8-15(23)9-7-14/h4-10,13,20,26H,1-3,11-12H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8453 kcal/mol

Physical Properties
Molecular Weight: 371.863 g/mol	logS: -5.00985	SlogP: 3.9866	Reactive groups: 0

Topological Properties
Globularity: 0.193135	Sterimol/B1: 4.149	Sterimol/B2: 4.94408	Sterimol/B3: 5.38867
Sterimol/B4: 7.92004	Sterimol/L: 14.8566

Surface and Volume Properties
Accessible surface: 598.084	Positive charged surface: 364.894	Negative charged surface: 228.347	Volume: 348.5
Hydrophobic surface: 546.248	Hydrophilic surface: 51.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00960765
CHEMDIV-ZINC04883357