MMsINC Database Search


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MMsINC code: MMs01815507

Type: Neutral
Formula: C₂₃H₂₀ClN₃O

SMILES:

Clc1cc(Nc2nc(nc3c2cccc3)-c2ccc(OC(C)C)cc2)ccc1

InChI:

InChI=1/C23H20ClN3O/c1-15(2)28-19-12-10-16(11-13-19)22-26-21-9-4-3-8-20(21)23(27-22)25-18-7-5-6-17(24)14-18/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)=101.087 kcal/mol

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

Topological Properties
Globularity: 0.0294334	Sterimol/B1: 2.29703	Sterimol/B2: 4.40294	Sterimol/B3: 6.50329
Sterimol/B4: 7.90984	Sterimol/L: 16.4172

Surface and Volume Properties
Accessible surface: 660.329	Positive charged surface: 345.876	Negative charged surface: 304.062	Volume: 371
Hydrophobic surface: 571.426	Hydrophilic surface: 88.903

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.