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MMsINC code: MMs01052569

Type: Neutral
Formula: C₂₂H₂₆ClN₃O

SMILES:

Clc1ccc(NC(=O)N2CCC(CC2)CN2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C22H26ClN3O/c23-20-5-7-21(8-6-20)24-22(27)26-13-9-17(10-14-26)15-25-12-11-18-3-1-2-4-19(18)16-25/h1-8,17H,9-16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3922 kcal/mol

Physical Properties
Molecular Weight: 383.923 g/mol	logS: -4.53486	SlogP: 4.90857	Reactive groups: 0

Topological Properties
Globularity: 0.0645398	Sterimol/B1: 2.34025	Sterimol/B2: 3.89246	Sterimol/B3: 4.0283
Sterimol/B4: 5.5795	Sterimol/L: 21.5761

Surface and Volume Properties
Accessible surface: 654.954	Positive charged surface: 416.519	Negative charged surface: 238.434	Volume: 374.25
Hydrophobic surface: 618.651	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01052570
CHEMDIV-ZINC06877306