MMsINC Database Search


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MMsINC code: MMs00266843

Type: Neutral
Formula: C₂₂H₁₈Cl₂N₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1COCc1ccc(Cl)cc1)cccc2

InChI:

InChI=1/C22H18Cl2N2O/c23-18-9-5-16(6-10-18)13-26-21-4-2-1-3-20(21)25-22(26)15-27-14-17-7-11-19(24)12-8-17/h1-12H,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0648 kcal/mol

Physical Properties
Molecular Weight: 397.305 g/mol	logS: -6.65099	SlogP: 6.9074	Reactive groups: 0

Topological Properties
Globularity: 0.109861	Sterimol/B1: 2.42715	Sterimol/B2: 3.71862	Sterimol/B3: 4.26456
Sterimol/B4: 10.8621	Sterimol/L: 17.1201

Surface and Volume Properties
Accessible surface: 671.063	Positive charged surface: 304.938	Negative charged surface: 366.125	Volume: 370
Hydrophobic surface: 617.743	Hydrophilic surface: 53.32

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.