MMsINC Database Search


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MMsINC code: MMs02565356

Type: Neutral
Formula: C₂₄H₂₁ClN₂O

SMILES:

Clc1ccccc1COc1ccc(Nc2cc(nc3c2cccc3C)C)cc1

InChI:

InChI=1/C24H21ClN2O/c1-16-6-5-8-21-23(14-17(2)26-24(16)21)27-19-10-12-20(13-11-19)28-15-18-7-3-4-9-22(18)25/h3-14H,15H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.309 kcal/mol

Physical Properties
Molecular Weight: 388.898 g/mol	logS: -6.62017	SlogP: 7.09404	Reactive groups: 0

Topological Properties
Globularity: 0.0235755	Sterimol/B1: 3.60569	Sterimol/B2: 3.75368	Sterimol/B3: 3.87761
Sterimol/B4: 6.18362	Sterimol/L: 20.5003

Surface and Volume Properties
Accessible surface: 671.9	Positive charged surface: 363.684	Negative charged surface: 303.277	Volume: 378.375
Hydrophobic surface: 647.414	Hydrophilic surface: 24.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.