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MMsINC code: MMs01052588

Type: Ionized
Formula: C₂₂H₂₆ClFN₃O+

SMILES:

Clc1cc(NC(=O)N2CCC(CC2)C[NH+]2CCc3c(C2)cccc3)ccc1F

InChI:

InChI=1/C22H25ClFN3O/c23-20-13-19(5-6-21(20)24)25-22(28)27-11-7-16(8-12-27)14-26-10-9-17-3-1-2-4-18(17)15-26/h1-6,13,16H,7-12,14-15H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3696 kcal/mol

Physical Properties
Molecular Weight: 402.921 g/mol	logS: -4.80545	SlogP: 3.63057	Reactive groups: 0

Topological Properties
Globularity: 0.0569442	Sterimol/B1: 2.75425	Sterimol/B2: 3.98477	Sterimol/B3: 4.98723
Sterimol/B4: 5.10822	Sterimol/L: 21.276

Surface and Volume Properties
Accessible surface: 682.061	Positive charged surface: 422.499	Negative charged surface: 259.562	Volume: 384.875
Hydrophobic surface: 631.533	Hydrophilic surface: 50.528

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

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Parent related molecule:

MMs01052587
CHEMDIV-ZINC06877315