MMsINC Database Search


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MMsINC code: MMs01816876

Type: Neutral
Formula: C₂₃H₂₀ClN₃O

SMILES:

Clc1ccccc1Nc1nc(nc2c1cccc2)-c1ccc(OC(C)C)cc1

InChI:

InChI=1/C23H20ClN3O/c1-15(2)28-17-13-11-16(12-14-17)22-25-20-9-5-3-7-18(20)23(27-22)26-21-10-6-4-8-19(21)24/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)=114.485 kcal/mol

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

Topological Properties
Globularity: 0.0255606	Sterimol/B1: 2.46079	Sterimol/B2: 4.06778	Sterimol/B3: 5.5394
Sterimol/B4: 7.69385	Sterimol/L: 17.085

Surface and Volume Properties
Accessible surface: 658.002	Positive charged surface: 343.827	Negative charged surface: 301.695	Volume: 370.25
Hydrophobic surface: 573.988	Hydrophilic surface: 84.014

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.