MMsINC Database Search


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MMsINC code: MMs00873191

Type: Neutral
Formula: C₂₃H₂₀ClN₃O

SMILES:

Clc1ccc(Nc2nc(nc3c2cccc3)-c2ccc(OCCC)cc2)cc1

InChI:

InChI=1/C23H20ClN3O/c1-2-15-28-19-13-7-16(8-14-19)22-26-21-6-4-3-5-20(21)23(27-22)25-18-11-9-17(24)10-12-18/h3-14H,2,15H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0013 kcal/mol

Physical Properties
Molecular Weight: 389.886 g/mol	logS: -8.06531	SlogP: 6.4826	Reactive groups: 0

Topological Properties
Globularity: 0.0154893	Sterimol/B1: 2.60995	Sterimol/B2: 3.08852	Sterimol/B3: 6.39957
Sterimol/B4: 7.68889	Sterimol/L: 18.5772

Surface and Volume Properties
Accessible surface: 671.22	Positive charged surface: 361.796	Negative charged surface: 298.311	Volume: 371
Hydrophobic surface: 601.59	Hydrophilic surface: 69.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.