MMsINC Database Search


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MMsINC code: MMs00866593

Type: Neutral
Formula: C₂₂H₁₉ClN₂O

SMILES:

Clc1ccccc1Cn1c2c(nc1COc1ccccc1C)cccc2

InChI:

InChI=1/C22H19ClN2O/c1-16-8-2-7-13-21(16)26-15-22-24-19-11-5-6-12-20(19)25(22)14-17-9-3-4-10-18(17)23/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.619 kcal/mol

Physical Properties
Molecular Weight: 362.86 g/mol	logS: -6.01135	SlogP: 6.15822	Reactive groups: 0

Topological Properties
Globularity: 0.109575	Sterimol/B1: 2.36309	Sterimol/B2: 2.78159	Sterimol/B3: 5.22925
Sterimol/B4: 9.24328	Sterimol/L: 15.2844

Surface and Volume Properties
Accessible surface: 607.783	Positive charged surface: 322.308	Negative charged surface: 285.475	Volume: 350.75
Hydrophobic surface: 569.03	Hydrophilic surface: 38.753

Pharmacophoric Properties
Hydrogen bond donors: 0	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.