MMsINC Database Search


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MMsINC code: MMs02152922

Type: Neutral
Formula: C₂₂H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cccnc1Oc1c2c(CCC2)c(cc1)C

InChI:

InChI=1/C22H18Cl2N2O2/c1-13-7-10-20(16-5-2-4-15(13)16)28-22-19(6-3-11-25-22)26-21(27)17-9-8-14(23)12-18(17)24/h3,6-12H,2,4-5H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.657 kcal/mol

Physical Properties
Molecular Weight: 413.304 g/mol	logS: -7.18077	SlogP: 6.23006	Reactive groups: 0

Topological Properties
Globularity: 0.122539	Sterimol/B1: 3.55791	Sterimol/B2: 4.20627	Sterimol/B3: 5.9854
Sterimol/B4: 7.59302	Sterimol/L: 17.7976

Surface and Volume Properties
Accessible surface: 665.998	Positive charged surface: 360.435	Negative charged surface: 305.563	Volume: 370.375
Hydrophobic surface: 636.887	Hydrophilic surface: 29.111

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.