MMsINC Database Search


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MMsINC code: MMs00392813

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₃

SMILES:

Clc1nc2c(cc1CN(CCOC)C(=O)Nc1ccccc1)cc(OC)cc2

InChI:

InChI=1/C21H22ClN3O3/c1-27-11-10-25(21(26)23-17-6-4-3-5-7-17)14-16-12-15-13-18(28-2)8-9-19(15)24-20(16)22/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3073 kcal/mol

Physical Properties
Molecular Weight: 399.878 g/mol	logS: -4.91721	SlogP: 4.8437	Reactive groups: 0

Topological Properties
Globularity: 0.122679	Sterimol/B1: 2.67364	Sterimol/B2: 3.28749	Sterimol/B3: 6.1115
Sterimol/B4: 8.93566	Sterimol/L: 15.8792

Surface and Volume Properties
Accessible surface: 675.405	Positive charged surface: 433.638	Negative charged surface: 236.307	Volume: 374.25
Hydrophobic surface: 614.34	Hydrophilic surface: 61.065

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: no related molecules available.