MMsINC Database Search


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

MMsINC code: MMs01169291

Type: Ionized
Formula: C₂₂H₂₃ClFN₄O+

SMILES:

Clc1ccc(-n2nc(cc2C(=O)N2CC[NH+](CC2)CC)-c2ccc(F)cc2)cc1

InChI:

InChI=1/C22H22ClFN4O/c1-2-26-11-13-27(14-12-26)22(29)21-15-20(16-3-7-18(24)8-4-16)25-28(21)19-9-5-17(23)6-10-19/h3-10,15H,2,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7654 kcal/mol

Physical Properties
Molecular Weight: 413.904 g/mol	logS: -5.50585	SlogP: 2.6924	Reactive groups: 0

Topological Properties
Globularity: 0.137903	Sterimol/B1: 2.13641	Sterimol/B2: 3.59208	Sterimol/B3: 7.30491
Sterimol/B4: 8.32509	Sterimol/L: 17.3697

Surface and Volume Properties
Accessible surface: 654.193	Positive charged surface: 368.903	Negative charged surface: 285.29	Volume: 389.5
Hydrophobic surface: 565.629	Hydrophilic surface: 88.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01169290
COMGENEX-ZINC04922617