MMsINC Database Search


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MMsINC code: MMs00527441

Type: Neutral
Formula: C₂₂H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C(OCc1ccc(cc1)-c1nc2c(nc1)cccc2)=O

InChI:

InChI=1/C22H15ClN2O2/c23-18-11-9-17(10-12-18)22(26)27-14-15-5-7-16(8-6-15)21-13-24-19-3-1-2-4-20(19)25-21/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.627 kcal/mol

Physical Properties
Molecular Weight: 374.827 g/mol	logS: -5.96318	SlogP: 5.5736	Reactive groups: 0

Topological Properties
Globularity: 0.0535062	Sterimol/B1: 3.7879	Sterimol/B2: 3.96079	Sterimol/B3: 4.29831
Sterimol/B4: 5.43235	Sterimol/L: 20.6709

Surface and Volume Properties
Accessible surface: 646.582	Positive charged surface: 319.837	Negative charged surface: 321.209	Volume: 347.5
Hydrophobic surface: 564.137	Hydrophilic surface: 82.445

Pharmacophoric Properties
Hydrogen bond donors: 0	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.