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MMsINC code: MMs02862397

Type: Ionized
Formula: C₂₂H₂₆ClFN₃O+

SMILES:

Clc1cc2c(N(CCC[NH+](CC)CC)C(=O)CN=C2c2ccccc2F)cc1

InChI:

InChI=1/C22H25ClFN3O/c1-3-26(4-2)12-7-13-27-20-11-10-16(23)14-18(20)22(25-15-21(27)28)17-8-5-6-9-19(17)24/h5-6,8-11,14H,3-4,7,12-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.603 kcal/mol

Physical Properties
Molecular Weight: 402.921 g/mol	logS: -5.55636	SlogP: 2.9779	Reactive groups: 0

Topological Properties
Globularity: 0.214532	Sterimol/B1: 3.58861	Sterimol/B2: 4.23289	Sterimol/B3: 6.41127
Sterimol/B4: 7.5812	Sterimol/L: 14.9577

Surface and Volume Properties
Accessible surface: 675.388	Positive charged surface: 411.587	Negative charged surface: 263.801	Volume: 390.5
Hydrophobic surface: 576.937	Hydrophilic surface: 98.451

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

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Parent related molecule:

MMs02862396
PUBCHEM-ZINC02038064