MMsINC Database Search


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MMsINC code: MMs00810130

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₂

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C22H22ClN3O2/c23-19-7-3-1-6-17(19)21-15-18(16-5-2-4-8-20(16)25-21)22(27)24-9-10-26-11-13-28-14-12-26/h1-8,15H,9-14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.843 kcal/mol

Physical Properties
Molecular Weight: 395.89 g/mol	logS: -5.43839	SlogP: 3.6172	Reactive groups: 0

Topological Properties
Globularity: 0.0324451	Sterimol/B1: 2.51809	Sterimol/B2: 3.19063	Sterimol/B3: 3.85585
Sterimol/B4: 11.4194	Sterimol/L: 16.6556

Surface and Volume Properties
Accessible surface: 673.665	Positive charged surface: 424.676	Negative charged surface: 239.67	Volume: 370.125
Hydrophobic surface: 610.767	Hydrophilic surface: 62.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00810131
CHEMBRIDGE-ZINC04904243