MMsINC Database Search


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MMsINC code: MMs01816215

Type: Neutral
Formula: C₂₃H₂₀ClN₃O

SMILES:

Clc1ccc(Nc2nc(nc3c2cccc3)-c2ccc(OC(C)C)cc2)cc1

InChI:

InChI=1/C23H20ClN3O/c1-15(2)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/h3-15H,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.063 kcal/mol

Physical Properties
Molecular Weight: 389.886 g/mol	logS: -8.19075	SlogP: 6.481	Reactive groups: 0

Topological Properties
Globularity: 0.0301069	Sterimol/B1: 2.47013	Sterimol/B2: 4.10049	Sterimol/B3: 5.42879
Sterimol/B4: 8.76068	Sterimol/L: 17.0988

Surface and Volume Properties
Accessible surface: 666.491	Positive charged surface: 348.141	Negative charged surface: 306.962	Volume: 372.75
Hydrophobic surface: 577.56	Hydrophilic surface: 88.931

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.