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MMsINC code: MMs01052587

Type: Neutral
Formula: C₂₂H₂₅ClFN₃O

SMILES:

Clc1cc(NC(=O)N2CCC(CC2)CN2CCc3c(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.727 kcal/mol

Physical Properties
Molecular Weight: 401.913 g/mol	logS: -4.82984	SlogP: 5.04767	Reactive groups: 0

Topological Properties
Globularity: 0.0650101	Sterimol/B1: 2.51067	Sterimol/B2: 3.9206	Sterimol/B3: 5.10082
Sterimol/B4: 5.60613	Sterimol/L: 20.6664

Surface and Volume Properties
Accessible surface: 661.282	Positive charged surface: 409.105	Negative charged surface: 252.177	Volume: 376.375
Hydrophobic surface: 624.979	Hydrophilic surface: 36.303

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01052588
CHEMDIV-ZINC06877315